We present a model of electron pairing based on nonstationary interpretation of electron-lattice interaction. Electron-lattice system has an intrinsic time dependent characteristic as featured by Golden Rule, by which electrons on matched pairing states are tuned to lattice wave modes, with pairing competition happening among multiple pairings associated with one electron state. The threshold phonon of an electron pair having a good quality factor can become redundant and be released from the pair to produce a binding energy. Lattice modes falling in a common linewidth compete with one another, like modes competing in a lasing system. In cuprates, due to near-parallel band splitting at and near Fermi Surface (EF), a great number of electron pairs are tuned to a relatively small number of lattice wave modes, leading to strong mode competition, transfer of real pairing-mediating phonons from EF towards the “kink”, and depletion of these phonons at and near EF.
phonon as carrier of electromagnetic interaction between lattice wave modes a...Qiang LI
The new results reported here mainly include: 1) recognition that phonon is carrier of electromagnetic interaction between its lattice wave mode and electrons; 2) recognition that binding energy of electron pairs of high-temperature superconductivity is due to escape of optical threshold phonons, of electron pairs at or near Fermi level, from crystal by direct radiation; 3) recognition that binding energy of electron pairs of low-temperature superconductivity is possibly due to escape of non-optical threshold phonons by anharmonic crystal interactions; and, 4) recognition of a possible mechanism explaining why some crystals never have a superconducting phase. While electron pairing is phonon-mediated in general, HTS should be associated with electron pairing mediated by optical phonon at or near Fermi level (EF), so the rarity of HTS corresponds to the rarity of such pairing match.
(v3) Phonon as carrier of electromagnetic interaction between vibrating latti...Qiang LI
With emphasis on time-dependency of electron-lattice system, we suggest the fallacy of presumed quantization in the context of electron-lattice system and propose the definition of phonons as carriers of electromagnetic interaction between electrons and vibrating lattice. We have investigated behaviors of electron-lattice system relating to “measured” energy, identified non-stationary steady state of electrons engaging in “electron pairing by virtual stimulated transitions”, recognized some origins of binding energy of electron pairs in crystals, and explained the state of electrons under pairing. Moreover, we have recognized the behavior and role of threshold phonon, which exists in electron pairing and is released by the electron from excited state, and have recognized the redundancy of the threshold phonon when the electrons under pairing have entered non-stationary steady state. We have also studied the effect of the stability of lattice wave on the evolution of the function of transition probability and on the stability of phonon-mediated electron pairs, the competition among multiple pairings associated with one same ground state, and determination of presence/absence of superconductivity by such competition.
1) Maxwell's equations describe electromagnetic waves propagating through space and time. For time-varying fields, the full set of Maxwell's equations must be used.
2) By assuming time-harmonic fields with a sinusoidal time variation, Maxwell's equations can be simplified to phasor forms containing only spatial derivatives.
3) The phasor forms of Maxwell's equations can be reduced to Helmholtz wave equations for the electric and magnetic fields. Plane wave solutions representing uniform electromagnetic waves propagating in a given direction can be derived from these equations.
This document summarizes key concepts in condensed matter physics related to interacting electron systems.
It introduces the Hartree and Hartree-Fock approximations for modeling interacting electrons, which improve upon treating electrons independently but still do not fully capture electron correlation. The Hartree approximation models the average electrostatic potential felt by each electron from other electrons. Hartree-Fock further includes an "exchange" term to account for the Pauli exclusion principle.
It then discusses limitations of these approximations in capturing electron correlation, where the motion of each electron is correlated with all others due to both Coulomb repulsion and the Pauli principle. Capturing electron correlation is important for obtaining more accurate descriptions of materials' properties.
1. The document discusses the derivation of de Broglie's equation relating the wavelength of matter waves to the momentum of particles. It then derives different forms of de Broglie's wavelength equation using kinetic energy and potential energy.
2. It lists properties of matter waves including that lighter particles have greater wavelengths. It derives the Schrodinger time-independent and time-dependent wave equations.
3. It applies the time-independent equation to a particle in an infinite square well, finding the wavefunctions and energy levels based on boundary conditions and normalization.
My introduction to electron correlation is based on multideterminant methods. I introduce the electron-electron cusp condition, configuration interaction, complete active space self consistent field (CASSCF), and just a little information about perturbation theories. These slides were part of a workshop I organized in 2014 at the University of Pittsburgh and for a guest lecture in a Chemical Engineering course at Pitt.
In computational physics and Quantum chemistry, the Hartree–Fock (HF) method also known as self consistent method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system or many electron system in a stationary state
Electron-phonon coupling describes the interaction between electrons and phonons in materials. It can be calculated using density functional perturbation theory to obtain the electron-phonon matrix elements and phonon frequencies. This allows calculating temperature-dependent corrections to electronic band structures and optical properties within many-body perturbation theory. Yambo software implements these methods, calculating temperature renormalization of quasi-particle energies and broadening, as well as finite-temperature excitons and dielectric functions.
phonon as carrier of electromagnetic interaction between lattice wave modes a...Qiang LI
The new results reported here mainly include: 1) recognition that phonon is carrier of electromagnetic interaction between its lattice wave mode and electrons; 2) recognition that binding energy of electron pairs of high-temperature superconductivity is due to escape of optical threshold phonons, of electron pairs at or near Fermi level, from crystal by direct radiation; 3) recognition that binding energy of electron pairs of low-temperature superconductivity is possibly due to escape of non-optical threshold phonons by anharmonic crystal interactions; and, 4) recognition of a possible mechanism explaining why some crystals never have a superconducting phase. While electron pairing is phonon-mediated in general, HTS should be associated with electron pairing mediated by optical phonon at or near Fermi level (EF), so the rarity of HTS corresponds to the rarity of such pairing match.
(v3) Phonon as carrier of electromagnetic interaction between vibrating latti...Qiang LI
With emphasis on time-dependency of electron-lattice system, we suggest the fallacy of presumed quantization in the context of electron-lattice system and propose the definition of phonons as carriers of electromagnetic interaction between electrons and vibrating lattice. We have investigated behaviors of electron-lattice system relating to “measured” energy, identified non-stationary steady state of electrons engaging in “electron pairing by virtual stimulated transitions”, recognized some origins of binding energy of electron pairs in crystals, and explained the state of electrons under pairing. Moreover, we have recognized the behavior and role of threshold phonon, which exists in electron pairing and is released by the electron from excited state, and have recognized the redundancy of the threshold phonon when the electrons under pairing have entered non-stationary steady state. We have also studied the effect of the stability of lattice wave on the evolution of the function of transition probability and on the stability of phonon-mediated electron pairs, the competition among multiple pairings associated with one same ground state, and determination of presence/absence of superconductivity by such competition.
1) Maxwell's equations describe electromagnetic waves propagating through space and time. For time-varying fields, the full set of Maxwell's equations must be used.
2) By assuming time-harmonic fields with a sinusoidal time variation, Maxwell's equations can be simplified to phasor forms containing only spatial derivatives.
3) The phasor forms of Maxwell's equations can be reduced to Helmholtz wave equations for the electric and magnetic fields. Plane wave solutions representing uniform electromagnetic waves propagating in a given direction can be derived from these equations.
This document summarizes key concepts in condensed matter physics related to interacting electron systems.
It introduces the Hartree and Hartree-Fock approximations for modeling interacting electrons, which improve upon treating electrons independently but still do not fully capture electron correlation. The Hartree approximation models the average electrostatic potential felt by each electron from other electrons. Hartree-Fock further includes an "exchange" term to account for the Pauli exclusion principle.
It then discusses limitations of these approximations in capturing electron correlation, where the motion of each electron is correlated with all others due to both Coulomb repulsion and the Pauli principle. Capturing electron correlation is important for obtaining more accurate descriptions of materials' properties.
1. The document discusses the derivation of de Broglie's equation relating the wavelength of matter waves to the momentum of particles. It then derives different forms of de Broglie's wavelength equation using kinetic energy and potential energy.
2. It lists properties of matter waves including that lighter particles have greater wavelengths. It derives the Schrodinger time-independent and time-dependent wave equations.
3. It applies the time-independent equation to a particle in an infinite square well, finding the wavefunctions and energy levels based on boundary conditions and normalization.
My introduction to electron correlation is based on multideterminant methods. I introduce the electron-electron cusp condition, configuration interaction, complete active space self consistent field (CASSCF), and just a little information about perturbation theories. These slides were part of a workshop I organized in 2014 at the University of Pittsburgh and for a guest lecture in a Chemical Engineering course at Pitt.
In computational physics and Quantum chemistry, the Hartree–Fock (HF) method also known as self consistent method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system or many electron system in a stationary state
Electron-phonon coupling describes the interaction between electrons and phonons in materials. It can be calculated using density functional perturbation theory to obtain the electron-phonon matrix elements and phonon frequencies. This allows calculating temperature-dependent corrections to electronic band structures and optical properties within many-body perturbation theory. Yambo software implements these methods, calculating temperature renormalization of quasi-particle energies and broadening, as well as finite-temperature excitons and dielectric functions.
In this talk I will discuss different approximations in DFT: pseduo-potentials, exchange correlation functions.
The presentation can be downloaded here:
http://www.attaccalite.com/wp-content/uploads/2022/03/dft_approximations.odp
The document discusses the internal mechanism of electric potential in superconductors carrying a superconducting current. It reveals that the potential difference is due to the difference in electron attraction energies between the normal and superconducting states of the material. This difference is caused by resonant electron-phonon interactions. The potential is analyzed at extreme temperatures of 0K and the critical temperature, using concepts from quantum mechanics, relativity, and BCS theory. The potential difference provides an explanation for electric fields in superconductors without resistance.
The document discusses coherence in light sources and its impact on interference patterns observed using a Michelson interferometer. It introduces temporal coherence and coherence time, which describe the stability of the light wave's phase over time. Sources with a narrow spectral width like lasers have high coherence, while broad-spectrum sources have low coherence and do not produce clear interference patterns when the path length difference exceeds the coherence length. The visibility of interference fringes is directly related to the first-order coherence function, which quantifies how the wave's phase correlates over time.
Quantum chemistry is the application of quantum mechanics to solve problems in chemistry. It has been widely used in different branches of chemistry including physical chemistry, organic chemistry, analytical chemistry, and inorganic chemistry. The time-independent Schrödinger equation is central to quantum chemistry and can be used to model chemical systems like the particle in a box, harmonic oscillator, and hydrogen atom. Molecular orbital theory is also important in quantum chemistry for describing chemical bonding in molecules.
This document provides an introduction to quantum mechanics concepts including:
1. It describes Schrodinger's wave equation and its applications, including quantized energy levels and tunneling effects.
2. Wave-particle duality is discussed through experiments demonstrating the wave-like and particle-like properties of electrons.
3. The uncertainty principle and solutions to Schrodinger's wave equation for simple potential wells are presented, showing energy levels are quantized.
1. Quantum mechanics describes the behavior of matter and light at the atomic scale, which is very different from classical mechanics. Particles have both wave-like and particle-like properties.
2. The de Broglie hypothesis proposed that all particles have an associated wavelength that depends on their momentum. This was confirmed experimentally by observing electron diffraction patterns.
3. Heisenberg's uncertainty principle states that it is impossible to precisely measure both a particle's position and momentum simultaneously. This limits our ability to predict the future behavior of particles.
This document provides an overview of density functional theory (DFT). It discusses the history and development of DFT, including the Hohenberg-Kohn and Kohn-Sham theorems. The document outlines the fundamentals of DFT, including how it uses functionals of electron density rather than wavefunctions to simplify solving the many-body Schrodinger equation. It also describes the self-consistent approach in DFT calculations and provides examples of popular DFT software packages.
This document discusses the quantum theory of light dispersion using time-dependent perturbation theory. It describes how bound electrons in materials contribute to the permittivity and optical properties when subjected to an external electric field. The perturbation leads to polarization of electron orbitals and possible transitions to excited states. Absorption of light occurs when the photon energy matches the energy difference between bound states. The permittivity and refractive index are derived in terms of oscillator strengths, and dispersion is explained through resonant absorption at certain photon frequencies.
Quantum Theory. Wave Particle Duality. Particle in a Box. Schrodinger wave equation. Quantum Numbers and Electron Orbitals. Principal Shells and Subshells. A Fourth Quantum Number. Effective nuclear charge
Perturbation theory allows approximations of quantum systems where exact solutions cannot be easily determined. It involves splitting the Hamiltonian into known and perturbative terms. For the helium atom, the zero-order approximation treats it as two independent hydrogen atoms, yielding the wrong energy. The first-order approximation includes repulsion between electrons, giving a better but still incorrect energy. Variational theory provides an energy always greater than or equal to the actual energy.
The document discusses ab initio molecular dynamics simulation methods. It begins by introducing molecular dynamics and Monte Carlo simulations using empirical potentials. It then describes limitations of empirical potentials and the need for ab initio molecular dynamics which calculates the potential from quantum mechanics. The document outlines several ab initio molecular dynamics methods including Ehrenfest molecular dynamics, Born-Oppenheimer molecular dynamics, and Car-Parrinello molecular dynamics. It provides details on how these methods treat the quantum mechanical potential and classical nuclear motion.
BIOS 203 Lecture 4: Ab initio molecular dynamicsbios203
This document discusses ab initio molecular dynamics simulation methods. It provides an overview of different simulation techniques that range from fully quantum to mixed quantum-classical approaches. These methods allow researchers to study molecular phenomena with varying degrees of accuracy and system sizes. The document also outlines key concepts like the Schrodinger equation and Born-Oppenheimer approximation that are fundamental to these simulation approaches.
The document discusses the quantum mechanical description of the hydrogen atom. It begins by introducing the time-independent Schrodinger equation used to model hydrogen. It then discusses angular momentum and its quantum mechanical operators.
The main body of the document provides a step-by-step solution of the Schrodinger equation for hydrogen. This includes separating the equation into radial and angular components and solving each. The solutions provide the allowed energy levels and wavefunctions of hydrogen in terms of quantum numbers. The document also discusses other topics like spin, selection rules, probability distributions, and the Zeeman effect.
1. The Stern-Gerlach experiment discovered that silver atoms split into two beams, indicating the presence of an intrinsic "spin" angular momentum of 1/2 beyond orbital angular momentum.
2. Elementary particles are classified as fermions, with half-integer spin, and bosons, with integer spin. The spin of the electron is represented by a two-component spinor.
3. In a magnetic field, the spin precesses around the field direction at the Larmor frequency, independent of initial spin orientation. This principle underlies paramagnetic resonance and nuclear magnetic resonance spectroscopy.
In this talk I will present real-time spectroscopy and different code to perform this kind of calculations.
This presentation can be download here:
http://www.attaccalite.com/wp-content/uploads/2022/03/RealTime_Lausanne_2022.odp
This document provides an introduction to the KKR (Korringa-Kohn-Rostoker) method, a computational technique for electronic structure calculations. It describes how the KKR method uses the Green's function formalism to solve the Kohn-Sham equations and obtain the electronic density of states without explicitly calculating energy eigenvalues. The document outlines the key steps of the KKR method, including representing the crystal potential as a muffin-tin model, calculating the scattering t-matrix, and obtaining the Green's function by summing multiple scattering processes. It also discusses how the KKR method can be applied to study properties of materials with defects or disorder.
Nonequilibrium Thermodynamics of Turing-Hopf Interplay in Presence of Cross D...Premashis Kumar
A systematic introduction to nonequilibrium thermodynamics of dynamical instabilities are considered for an open nonlinear system beyond conventional Turing pattern in presence of cross diffusion. An altered condition of Turing instability in presence of cross diffusion is best reflected through a critical control parameter and wave number containing both the self- and cross-diffusion coefficients. Our main focus is on entropic and energetic cost of Turing-Hopf interplay in stationary pattern formation. Depending on the relative dispositions of Turing-Hopf codimensional instabilities from the reaction-diffusion equation it clarifies two aspects: energy cost of pattern formation, especially how Hopf instability can be utilized to dictate a stationary concentration profile, and the possibility of revealing nonequilibrium phase transition. In the Brusselator model, to understand these phenomena, we have analyzed through the relevant complex Ginzberg-Landau equation using multiscale Krylov-Bogolyubov averaging method. Due to Hopf instability it is observed that the cross-diffusion parameters can be a source of huge change in free-energy and concentration profiles.
Atomic and molecular spectroscopy chm323Abhishek Das
The document discusses orbital angular momentum (l), spin angular momentum (s), and total angular momentum (j) quantum numbers. It defines the projections of l, s, and j on the z-axis (lz, sz, jz) and their allowed values. It also discusses spin-orbit coupling, which combines l and s to give the total angular momentum j. Molecular spectroscopy techniques like Zeeman splitting and photoelectron spectroscopy are also summarized briefly. Key concepts covered include quantum numbers, spin-orbit coupling, term symbols, selection rules, and applications of atomic spectroscopy.
1. The document discusses key concepts in quantum physics including Planck's quantum theory, de Broglie's hypothesis of matter waves, Heisenberg's uncertainty principle, and Schrodinger's time-independent wave equation.
2. It provides details on experiments that verified the wave-like properties of matter including electron diffraction experiments by Davisson and Germer.
3. The document derives expressions for the energy levels of particles confined in one-dimensional potential wells and boxes in terms of Planck's constant and other variables.
The document proposes a mechanism for electron pairing and superconductivity in metals at low temperatures. It suggests that constant virtual stimulated transitions of valence electrons, driven by electromagnetic wave modes coupled to lattice vibrations, can lead to electron pairing. At zero temperature, each electron near the Fermi energy pairs with another electron at a lower energy level, giving the pairs a minimum binding energy equal to an energy value Δ related to lattice vibration frequencies. This electron pairing produces superconductivity in metals below a critical temperature that depends on the strength of electromagnetic wave modes at low frequencies associated with long-range lattice vibrations.
Solutions of Maxwell Equation for a Lattice System with Meissner EffectQiang LI
We show that Maxwell equation of a lattice system may have Meissner effect solutions when all carriers are surface state electrons. Some limitations on the wave function distributions of electrons in the system are identified.
phonon as carrier of electromagnetic interaction between lattice wave modes a...Qiang LI
The new results reported here mainly include: 1) recognition that phonon is carrier of electromagnetic interaction between its lattice wave mode and electrons; 2) recognition that binding energy of electron pairs of high-temperature superconductivity is due to escape of optical threshold phonons, of electron pairs at or near Fermi level, from crystal by direct radiation; 3) recognition that binding energy of electron pairs of low-temperature superconductivity is possibly due to escape of non-optical threshold phonons by anharmonic crystal interactions; and, 4) recognition of a possible mechanism explaining why some crystals never have a superconducting phase. While electron pairing is phonon-mediated in general, HTS should be associated with electron pairing mediated by optical phonon at or near Fermi level (EF), so the rarity of HTS corresponds to the rarity of such pairing match.
In this talk I will discuss different approximations in DFT: pseduo-potentials, exchange correlation functions.
The presentation can be downloaded here:
http://www.attaccalite.com/wp-content/uploads/2022/03/dft_approximations.odp
The document discusses the internal mechanism of electric potential in superconductors carrying a superconducting current. It reveals that the potential difference is due to the difference in electron attraction energies between the normal and superconducting states of the material. This difference is caused by resonant electron-phonon interactions. The potential is analyzed at extreme temperatures of 0K and the critical temperature, using concepts from quantum mechanics, relativity, and BCS theory. The potential difference provides an explanation for electric fields in superconductors without resistance.
The document discusses coherence in light sources and its impact on interference patterns observed using a Michelson interferometer. It introduces temporal coherence and coherence time, which describe the stability of the light wave's phase over time. Sources with a narrow spectral width like lasers have high coherence, while broad-spectrum sources have low coherence and do not produce clear interference patterns when the path length difference exceeds the coherence length. The visibility of interference fringes is directly related to the first-order coherence function, which quantifies how the wave's phase correlates over time.
Quantum chemistry is the application of quantum mechanics to solve problems in chemistry. It has been widely used in different branches of chemistry including physical chemistry, organic chemistry, analytical chemistry, and inorganic chemistry. The time-independent Schrödinger equation is central to quantum chemistry and can be used to model chemical systems like the particle in a box, harmonic oscillator, and hydrogen atom. Molecular orbital theory is also important in quantum chemistry for describing chemical bonding in molecules.
This document provides an introduction to quantum mechanics concepts including:
1. It describes Schrodinger's wave equation and its applications, including quantized energy levels and tunneling effects.
2. Wave-particle duality is discussed through experiments demonstrating the wave-like and particle-like properties of electrons.
3. The uncertainty principle and solutions to Schrodinger's wave equation for simple potential wells are presented, showing energy levels are quantized.
1. Quantum mechanics describes the behavior of matter and light at the atomic scale, which is very different from classical mechanics. Particles have both wave-like and particle-like properties.
2. The de Broglie hypothesis proposed that all particles have an associated wavelength that depends on their momentum. This was confirmed experimentally by observing electron diffraction patterns.
3. Heisenberg's uncertainty principle states that it is impossible to precisely measure both a particle's position and momentum simultaneously. This limits our ability to predict the future behavior of particles.
This document provides an overview of density functional theory (DFT). It discusses the history and development of DFT, including the Hohenberg-Kohn and Kohn-Sham theorems. The document outlines the fundamentals of DFT, including how it uses functionals of electron density rather than wavefunctions to simplify solving the many-body Schrodinger equation. It also describes the self-consistent approach in DFT calculations and provides examples of popular DFT software packages.
This document discusses the quantum theory of light dispersion using time-dependent perturbation theory. It describes how bound electrons in materials contribute to the permittivity and optical properties when subjected to an external electric field. The perturbation leads to polarization of electron orbitals and possible transitions to excited states. Absorption of light occurs when the photon energy matches the energy difference between bound states. The permittivity and refractive index are derived in terms of oscillator strengths, and dispersion is explained through resonant absorption at certain photon frequencies.
Quantum Theory. Wave Particle Duality. Particle in a Box. Schrodinger wave equation. Quantum Numbers and Electron Orbitals. Principal Shells and Subshells. A Fourth Quantum Number. Effective nuclear charge
Perturbation theory allows approximations of quantum systems where exact solutions cannot be easily determined. It involves splitting the Hamiltonian into known and perturbative terms. For the helium atom, the zero-order approximation treats it as two independent hydrogen atoms, yielding the wrong energy. The first-order approximation includes repulsion between electrons, giving a better but still incorrect energy. Variational theory provides an energy always greater than or equal to the actual energy.
The document discusses ab initio molecular dynamics simulation methods. It begins by introducing molecular dynamics and Monte Carlo simulations using empirical potentials. It then describes limitations of empirical potentials and the need for ab initio molecular dynamics which calculates the potential from quantum mechanics. The document outlines several ab initio molecular dynamics methods including Ehrenfest molecular dynamics, Born-Oppenheimer molecular dynamics, and Car-Parrinello molecular dynamics. It provides details on how these methods treat the quantum mechanical potential and classical nuclear motion.
BIOS 203 Lecture 4: Ab initio molecular dynamicsbios203
This document discusses ab initio molecular dynamics simulation methods. It provides an overview of different simulation techniques that range from fully quantum to mixed quantum-classical approaches. These methods allow researchers to study molecular phenomena with varying degrees of accuracy and system sizes. The document also outlines key concepts like the Schrodinger equation and Born-Oppenheimer approximation that are fundamental to these simulation approaches.
The document discusses the quantum mechanical description of the hydrogen atom. It begins by introducing the time-independent Schrodinger equation used to model hydrogen. It then discusses angular momentum and its quantum mechanical operators.
The main body of the document provides a step-by-step solution of the Schrodinger equation for hydrogen. This includes separating the equation into radial and angular components and solving each. The solutions provide the allowed energy levels and wavefunctions of hydrogen in terms of quantum numbers. The document also discusses other topics like spin, selection rules, probability distributions, and the Zeeman effect.
1. The Stern-Gerlach experiment discovered that silver atoms split into two beams, indicating the presence of an intrinsic "spin" angular momentum of 1/2 beyond orbital angular momentum.
2. Elementary particles are classified as fermions, with half-integer spin, and bosons, with integer spin. The spin of the electron is represented by a two-component spinor.
3. In a magnetic field, the spin precesses around the field direction at the Larmor frequency, independent of initial spin orientation. This principle underlies paramagnetic resonance and nuclear magnetic resonance spectroscopy.
In this talk I will present real-time spectroscopy and different code to perform this kind of calculations.
This presentation can be download here:
http://www.attaccalite.com/wp-content/uploads/2022/03/RealTime_Lausanne_2022.odp
This document provides an introduction to the KKR (Korringa-Kohn-Rostoker) method, a computational technique for electronic structure calculations. It describes how the KKR method uses the Green's function formalism to solve the Kohn-Sham equations and obtain the electronic density of states without explicitly calculating energy eigenvalues. The document outlines the key steps of the KKR method, including representing the crystal potential as a muffin-tin model, calculating the scattering t-matrix, and obtaining the Green's function by summing multiple scattering processes. It also discusses how the KKR method can be applied to study properties of materials with defects or disorder.
Nonequilibrium Thermodynamics of Turing-Hopf Interplay in Presence of Cross D...Premashis Kumar
A systematic introduction to nonequilibrium thermodynamics of dynamical instabilities are considered for an open nonlinear system beyond conventional Turing pattern in presence of cross diffusion. An altered condition of Turing instability in presence of cross diffusion is best reflected through a critical control parameter and wave number containing both the self- and cross-diffusion coefficients. Our main focus is on entropic and energetic cost of Turing-Hopf interplay in stationary pattern formation. Depending on the relative dispositions of Turing-Hopf codimensional instabilities from the reaction-diffusion equation it clarifies two aspects: energy cost of pattern formation, especially how Hopf instability can be utilized to dictate a stationary concentration profile, and the possibility of revealing nonequilibrium phase transition. In the Brusselator model, to understand these phenomena, we have analyzed through the relevant complex Ginzberg-Landau equation using multiscale Krylov-Bogolyubov averaging method. Due to Hopf instability it is observed that the cross-diffusion parameters can be a source of huge change in free-energy and concentration profiles.
Atomic and molecular spectroscopy chm323Abhishek Das
The document discusses orbital angular momentum (l), spin angular momentum (s), and total angular momentum (j) quantum numbers. It defines the projections of l, s, and j on the z-axis (lz, sz, jz) and their allowed values. It also discusses spin-orbit coupling, which combines l and s to give the total angular momentum j. Molecular spectroscopy techniques like Zeeman splitting and photoelectron spectroscopy are also summarized briefly. Key concepts covered include quantum numbers, spin-orbit coupling, term symbols, selection rules, and applications of atomic spectroscopy.
1. The document discusses key concepts in quantum physics including Planck's quantum theory, de Broglie's hypothesis of matter waves, Heisenberg's uncertainty principle, and Schrodinger's time-independent wave equation.
2. It provides details on experiments that verified the wave-like properties of matter including electron diffraction experiments by Davisson and Germer.
3. The document derives expressions for the energy levels of particles confined in one-dimensional potential wells and boxes in terms of Planck's constant and other variables.
The document proposes a mechanism for electron pairing and superconductivity in metals at low temperatures. It suggests that constant virtual stimulated transitions of valence electrons, driven by electromagnetic wave modes coupled to lattice vibrations, can lead to electron pairing. At zero temperature, each electron near the Fermi energy pairs with another electron at a lower energy level, giving the pairs a minimum binding energy equal to an energy value Δ related to lattice vibration frequencies. This electron pairing produces superconductivity in metals below a critical temperature that depends on the strength of electromagnetic wave modes at low frequencies associated with long-range lattice vibrations.
Solutions of Maxwell Equation for a Lattice System with Meissner EffectQiang LI
We show that Maxwell equation of a lattice system may have Meissner effect solutions when all carriers are surface state electrons. Some limitations on the wave function distributions of electrons in the system are identified.
phonon as carrier of electromagnetic interaction between lattice wave modes a...Qiang LI
The new results reported here mainly include: 1) recognition that phonon is carrier of electromagnetic interaction between its lattice wave mode and electrons; 2) recognition that binding energy of electron pairs of high-temperature superconductivity is due to escape of optical threshold phonons, of electron pairs at or near Fermi level, from crystal by direct radiation; 3) recognition that binding energy of electron pairs of low-temperature superconductivity is possibly due to escape of non-optical threshold phonons by anharmonic crystal interactions; and, 4) recognition of a possible mechanism explaining why some crystals never have a superconducting phase. While electron pairing is phonon-mediated in general, HTS should be associated with electron pairing mediated by optical phonon at or near Fermi level (EF), so the rarity of HTS corresponds to the rarity of such pairing match.
Mechanism of electron pairing in crystals, with binding energy no smaller tha...Qiang LI
(A prepring publication)
Establishment of mechanism of electron pairing with a lower limit of binding energy is necessary for understating of superconductivity. Due to conservation of wavevector, photon absorption/emission by an electron in crystal can only be allowed across at least on band gap, which is also true for virtual photon absorption/emission inducing electron pairing in crystal. Therefore, it is clearly explained that electron pairs, formed by virtual stipulated transition, can only exist between electrons across a band gap, with a binding energy no smaller than the width of the band gap.
D:\Edit\Super\For Submission 20100306\12622 0 Merged 1267687011Qiang LI
This document discusses a proposed mechanism for electron pairing and superconductivity in ionic crystals. It analyzes a one-dimensional ion lattice chain model and establishes a mechanism for electron pairing driven by lattice vibration modes. The analysis is extended to 3D ionic crystals, focusing on donor-acceptor systems. Electron pairing occurs between energy levels matched to the maximum vibration frequency ωM. Introducing an acceptor band can stabilize electron pairs across the acceptor and full bands, with a binding energy estimated to be at least hωM/(4π).
Explaining cuprates antinodal psuedogap features lq111203Qiang LI
We provide an explanation of anti-nodal pseudogap features of cuprates on the basis of a proposed electron pairing model, and recognize the bosonic modes responsible for electron pairings leading to the anti-nodal pseudogap features, as having and energy range estimated at about 25-30 meV.
A Mechanism Of Electron Pairing Relating To SupperconductivityQiang LI
Mechanism of superconductivity is based on a mechanism of electron pairing near EF with definite binding energy. A candidate mechanism of such electron pairing is described in this paper. Electron pairs are induced by EM wave modes generated by corresponding lattice wave modes. The pairs are formed between E(k) faces from different Brillouin zones, with definite binding energies. The binding energy of an electron pair is characterized by the frequency of the EM mode that induces the pairing.
electron pairing and mechanism of superconductivity in ionic crystals Qiang LI
The behaviors of valence electrons and ions, particularly ion chains, in ionic crystals are important to understanding of the mechanism of superconductivity. The author has made efforts to establish a candidate mechanism of electron-pairing and superconductivity in ionic crystals.
Analyses are first made to a one-dimensional long ion lattice chain model (EDP model), with the presence of lattice wave modes having frequency ω. A mechanism of electron pairing is established.
Analyses are then extended to scenarios of 3D ionic crystals, particularly those with a donor/acceptor system, with emphasis being given to the interpretation and understanding of binding energy of electron pairs formed between electrons at the top/bottom of donor/acceptor band and the bottom/top of conducting/full band.
It is established that once the lattice/EM wave modes are established in its range, which can be long or even macroscopic, electron pairs are produced in the crystal’s electron system over the same range by stimulated transitions induced by the EM wave mode. The lattice wave mode having the maximum frequency ωM is of special significance with respect to superconductivity, for electron pairs produced by it can be stabilized in the context of a combination of some special factors (including energy level structure featured by donor/acceptor band and ωM) with a binding energy typically no smaller than hωM/(2π). A candidate mechanism of electron pairing in ion crystals and therefore of superconductivity is provided.
candidate mechanisms of electron pairing near EF at T=0, binding energy of the electron pairs thus formed, and superconductivity in mono-atom crystals have been proposed.
Once EM wave modes are established in the ranges of their associated lattice chains of a crystal concerned, which ranges can be long or even macroscopic, electron-pairs are produced in the crystal’s electron system over these ranges. As EM wave modes with frequencies below certain value (corresponding to an energy value Δ) may have little contribution to stimulated transitions of electrons and electron-pairing, at T=0 each of the electrons at and near EF pairs with one of the electrons at energy levels of EF-hωM/(2π)≤E≤EF-Δ (where ωM is the maximum frequency of lattice wave modes of the system, which is often associated with a specific crystal orientation), resulting in a binding energy of at least Δ for each of these pairs at T=0.
candidate mechanisms of electron pairing near EF at T=0, binding energy of the electron pairs thus formed, and superconductivity in mono-atom crystals have been proposed.
Once EM wave modes are established in the ranges of their associated lattice chains of a crystal concerned, which ranges can be long or even macroscopic, electron-pairs are produced in the crystal’s electron system over these ranges. As EM wave modes with frequencies below certain value (corresponding to an energy value Δ) may have little contribution to stimulated transitions of electrons and electron-pairing, at T=0 each of the electrons at and near EF pairs with one of the electrons at energy levels of EF-hωM/(2π)≤E≤EF-Δ (where ωM is the maximum frequency of lattice wave modes of the system, which is often associated with a specific crystal orientation), resulting in a binding energy of at least Δ for each of these pairs at T=0.
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A model of electron pairing, with depletion of mediating phonons at fermi surface in cuprates
1. A Model of Electron Pairing, with Depletion of Mediating Phonons at
Fermi Surface in Cuprates
Qiang LI
Jinheng Law Firm, Beijing 100191, China
(revised and posted on Slideshare on 25 November 2010)
Abstract: We present a model of electron pairing based on nonstationary
interpretation of electron-lattice interaction. Electron-lattice system has an intrinsic
time dependent characteristic as featured by Golden Rule, by which electrons on
matched pairing states are tuned to lattice wave modes, with pairing competition
happening among multiple pairings associated with one electron state. The threshold
phonon of an electron pair having a good quality factor can become redundant and be
released from the pair to produce a binding energy. Lattice modes falling in a common
linewidth compete with one another, like modes competing in a lasing system. In
cuprates, due to near-parallel band splitting at and near Fermi Surface (EF), a great
number of electron pairs are tuned to a relatively small number of lattice wave modes,
leading to strong mode competition, transfer of real pairing-mediating phonons from
EF towards the “kink”, and depletion of these phonons at and near EF.
KEYWORDS: electron-lattice, Golden Rule, electron pairing, binding energy,
phonon transfer
1. Introduction
Electron pairing is a key factor in some models of superconductivity. In BCS
theory, the basic idea was discussed that electrons paired up to generate binding
energy.[1]
After more than 20 years of the discovery of cuprates’ superconductivity,[2])
the mechanism of its electron pairing is still an open issue. In this paper, we propose a
model of electron pairing based on a nonstationary interpretation of the time
dependent behaviors of the electron-lattice system, and explain the origin of the
pairing’s binding energy. Discussions are to be made on pairing competition in the
proposed model and on the near-parallel band splitting features near Fermi Surface
1
2. (EF) in cuprates, to show that effective mode competition relating to the splitting
features leads to transfer of threshold phonons from EF towards the “kink” and
depletion of the phonons at and near EF.
2. Golden Rule Characteristic of Electron-Lattice Interaction
A non-quantized time-dependent Hamiltonian term of electron-lattice
interaction was presented by Huang:[3]
( )
n
n
2 i2 iνt
n n
n n
2 i2 i t
n
n
A
H = V = e e V( )
2
A
e e V( ) , 1
2
π ×− π
− π ×π ν
∆ δ − ×∇ −
− ×∇ −
∑ ∑
∑
q R
q R
e r R
e r R
where Rn denotes position of the atom at the nth lattice point, V(r) is potential of one
atom, e is unit vector in the wave direction, A is magnitude of the lattice wave, ν is
frequency of the lattice wave, and q is wavevector of the lattice wave under elastic
wave approximation. The Hamiltonian term of (1) represents “periodic perturbation”.
[4]
The lattice terms
n2 i
n
n
e V( )± π ×
×∇ −∑ q R
e r R lead to wavevector selection rule:[3][5]
1 2 n− ± = −k k q K , (2)
where Kn is vector in the reciprocal lattice. The first order matrix element is:
nk nk nk1a a= δ + , (3)
where
( )n k 1
t
2 i E E t h
nk1 1
0
2
a (t) H e dt
ih
π − /π
= ∆∫ . (4)
If magnitude A is constant and nk n kE E E= − , then (4) will give:
( )nknk 2 it E h t/h2 i(E h )t/h
nk nk
nk1
nk nk
AF AF(e 1) (e 1)
a (t)
h (E h ) h (E h )
π − νπ + ν +
− −
∼ −
+ ν − ν
, (5)
where ( )n2 i
n
n
1
F e V
2
π ×
= − × −∑ ▽q R
e r R , (5-1)
( )n2 i
n
n
1
F e V
2
− π ×+
= − × −∑ ▽q R
e r R , (5-2)
nk n kF F= ϕ ϕ , (5-3)
and nk n kF F+ +
= ϕ ϕ . (5-4)
Formula (5) features the “Golden Rule” characteristic of one-phonon processes.
[6]
It can be seen from Formulas (1)-(5) that none of the wavevector relation of (2) and
2
3. the energy relation of nkE h→ ± ν depends on the specific form of the interaction term
( )nV∇ −r R . So phonon can be generated by all interactions with a vibrating lattice in
a general form similar to ( )nV∇ −r R . For t → ∞ , transitions may happen only
between pairs of states (En, Ek) with nkE h→ ± ν , leading to a steady but nonstationary
(NSS) state of electrons on these states.
As a way for treating variation in magnitude A,[7]
A was replaced by a switching
function f(t). As far as first quantization is presumed, A is proportional to 1/2
(m 1/2)+ ,
with m 0,1,2= …being the phonon numbers of the lattice mode. When phonon
number fluctuates, A=f(t) can be represented by a step function, with f(t) being a
constant Aj in time segment j 1 jt t t− ≤ < ( )j 1,2,3, ..= … . Then, for transition Enk~hν the
matrix element in Formula (5) becomes:
( ) ( )j j-1j-1 2 i t t2 i tj
nk1 nk
j
A
a t F e e 1
2 i
π α −π α+ ∼ −
π α
∑ , (6)
where ( )nkE h hνα = − / . According to (5), ank1 function has a width of 2h/t at time t.[6]
Then, after time tt 2h E= /δ , where δE denotes separation of adjacent levels in crystal,
the width will become t2h t E/ = δ , meaning that at time tt the resolution of the energy
selection will be high enough to resolve all levels. With 8
E 10 eVδ −
∼ , there is
6
tt 10 s−
∼ . If the phonon number remains constant from t 0= , then (6) will be
reduced to:
( ) 2 i tnk m
nk1
F A
a t (e 1)
2 i
π α
+
= −
π α
, (7)
which is a circle having a radius nk mF A (2 )α+
/ π . Obviously, ( )nk1 h E hν/α = / − stands for
a quality factor, which goes to infinity at nkE h 0− ν → , where the circle of (7)
reduces to a straight line of ( )nk mF A t 0+
− . Formula (6) represents a curve formed by a
series of serially connected arcs in the complex plane. Such a curve typically has a
contour larger than the circle of zero phonon number.
We would argue that t 1α << is a reasonable criterion for determining the
validity of Golden Rule. ( )nk1a t of (7) has side peaks at t n 1/2α = +
3
4. ( )n 0, 1, 2, .= ± ± … .[8]
When perturbation is turned on, the side peaks advance at
the “speed” 2πα toward the resonance frequency at nk(E h ) 0− ν → . As long as the
displacement of ank1(t) function is a measure of the first perturbation’s deviation from
a true representation of the wavefunction, a reasonable criterion for good
approximation is that the displacement at the concerned energy be much smaller than
the width of one side peak, that is, t 1α << , or
( )nkt h/ E h<< − ν (8)
The condition of (8) is always satisfied for all in-resonance states with nk(E h ) 0− ν →
(with a linewidth), so the general validity of Golden Rule for in-resonance states is
theoretically consistent. As applicability of Fermi’s golden rule for, such as,
describing adequately the electron-longitudinal-phonon interaction had been
experimentally established,[9]
for in-resonance state pairs Golden Rule should be a
point of miracle where “vice is turned into a virtue,”[10]
and the result of first time-
dependent perturbation can be valid for all finite time t. For an in-resonance state,
there is ( )nkE h /h 0να = − → , so Formula (6) becomes
( ) ( )nk1 nk j j j-1
j
a t F A t t+
∼ −∑ , (9)
which is a straight line; the “speed” nk jF A+
of ank1’s extension along the line depends on
the current phonon number (Aj) of the mode. As to an off-resonance state (En), results
of (6) and (7) merely specify that its ank1 follow a basically circular locus. Fortunately,
off-resonance states (En) are basically not a concern in the explanation of electron
pairing of this paper. As long as a finite linewidth is associated with the lattice mode
(hν), the initial state (Ek), or/and the final state (En), all the final states (En,) that fall
within the linewidth are kept in-resonance in the Golden Rule process. Such a
linewidth of lattice mode shall exclude the contribution of the time-dependency of
electron-lattice interaction. Indeed, Heisenberg Uncertainty Principle should not be a
separate consideration in the discussion regarding the time-dependency of phonon, for
it is likely that “the energy kernel implements quantum uncertainty”.[10]
Back to
Formula (5), as long as it characterizes one-boson interactions with a vibrating lattice,
the boson characterized by (5) has a time dependent characteristic featured by Golden
Rule. The lattice wave mode ( )hν that stimulates the one-boson interactions,
however, does not have the same time dependent characteristic as the bosons it
4
5. generates.
3. Electron Pairing by Mutual Transitions
For energy states (En) in a crystal, considering the situation that the higher state
(E2) originally has been occupied at T 0→ with 2 FE E<
, when t gets greater, the
lattice mode 2 1h E Eν= −
may drive the electron originally at a matching lower state E1
to transit to state E2 while the electron originally at state E2 has to transit to state E1.
Thus, a process may happen, in which the two electrons exchange their states; the
electron at the higher state E2 will emit a threshold phonon of 2 1h E Eν= −
, which is to
be absorbed by the electron at the lower state E1 for its transition to state E2; the
phonon emission/absorption do not cause any phonon exchange with the lattice mode.
Such an exchange of states between two electrons is referred to as “electron pairing
by mutual transitions”. Electron-lattice interactions at rates estimated to be as high as
12 1
10 s−
at not too low temperatures and 10 1
5 10 s−
× at absolute zero were cited.[11]
We
argue that some of these interactions are “electron-pairing by mutual transition” and,
specifically, all the interactions at absolute zero are the electron pairing.
4. Origin of Binding Energy of Electron Pairs
Virtual particles were considered as indispensable in some physical processes.[12]
[13][14]
A lattice wave mode at its ground state ( )m 0= may “lend” a virtual threshold
phonon ( 2 1h E Eν= −
) to an electron at a lower energy state (E1) for its transition to a
higher energy state (E2), and the electron then may return the threshold phonon to the
lattice mode in subsequent transition of 2 1E E→
. Such virtual phonon and energy
exchange is transient and could not be “observable”, as the virtual threshold phonon
cannot be “measured” to collapse the lattice mode to a state with a negative phonon
number like m 1= − . The electron pairing described above does not ensure a binding
energy; but once the two electrons are in NSS state, the threshold phonon becomes
somewhat redundant because each of the two electrons could “borrow” a virtual
threshold phonon from the lattice mode (hν) for its transition of 1 2E E→
. If the
redundant threshold phonon escapes, the electron pair will be left with a binding
5
6. energy, which is typically comparable to the energy of the redundant threshold
phonon; although each electron in the pair can still go to the higher state E2 with the
borrowed virtual threshold phonon, its “measure” energy has to be determined with
reference to the ground state energy E1. When such an electron in such a pair is
scattered (“measured”) by a lattice mode, although it may be (transiently) at the
higher state E2 at the moment of scattering, the virtual threshold phonon will never go
with the scattered electron, the initial state of the scattering process can only be the
lower energy state E1, and the energy needed for the lattice mode to scatter the
electron will correspond to the energy difference of the final state of the scattering and
the lower energy state E1.
5. Pairing Competition Relating to One Electron State
The pairing candidates of an electron state ( )E,k may be determined as the
intersections of laminated hν − q curves of lattice waves and the plot of E −k
bands,15)
with the origin of the hν − q plot being placed at the state ( )E,k . Obviously,
each state ( )E,k usually has more than one pairing candidates, and the collection of
all these candidates should cover all possible one phonon lattice-electron interactions
of the electron at state ( )E,k . Exemplary electron pairing are shown in Fig. 1, where
points 10, 11, 12, and 13 represent states ( )10 10E ,k ,( )11 11E ,k , ( )12 12E ,k , and
( )13 13E ,k on BB band respectively, and points 21, 22, and 23 represent states
( )21 21E ,k , ( )22 22E ,k , and ( )23 23E ,k on AB band respectively; each dashed line with
double arrows indicates a pairing; that is, interband pairing is shown as between states
11 and 21 with a mediating threshold phonon of 1 21 11hν= E -E and 1 11 21= −q k k ,
between states 12 and 22 with 2 22 12h = E Eν − and 2 12 22= −q k k , and between states 13
and 23 with 3 23 13h = E Eν − and 3 13 23= −q k k ; moreover, an intraband pairing is shown
as between states 10 and 11.
It may be relatively easy for an optical threshold phonon with q 0→ to escape
from the electron-lattice mode sub-system, as it can interact with electromagnetic
wave of the same wavevector and frequency. [16] [17]
But it may also be easy for it to
6
7. return to the electrons-mode sub-system. As indicated by Formula (5), a real phonon
is easily taken back from the mode by an electron at the lower state E1 for its real
transition to the higher state E2, and the cycle will repeat. And lattice modes may
couple with one another by anharmonic crystal interactions.[18]
As the lattice mode (hν) might drive the electron on the lower state (E1) to
perform downward transition or/and drive the electron on the upper state (E2) to
perform upward transition, NSS state would be interrupted at such a moment. After
the threshold phonon has escaped, however, such interruptions could be prevented, for
the upper electron, merely with a virtual threshold phonon, have to immediately
transit to the lower state. Therefore, strictly speaking, NSS state can only be ensured
after the threshold phonon has escaped. But a “near-NSS” state may be enough for a
threshold phonon to escape by probability, allowing both of the electrons to
“condense” to the lower state (E1). Even if a pair has released its threshold phonon, it
may still be unstable if the phonon number of its tuning lattice mode is non-zero.
When the lattice mode tunes more than one pairs, then only one of the tuned electron
pairs will lose its binding energy at a time. This effect could be significant as it
somewhat functions to multiply the effective binding energy of the electron pairs, and
might help explaining why superconductivity can exist at low Bk T∆/ c value, where Δ
is binding energy.
As far as an electron can only carry one virtual threshold phonon (one boson
process), two electrons at states ( )2 1E E> and ( )3 1E E> will be allowed to condense
to a common lower state (E1). But an electron already condensed to a lower state E1 is
prohibited from further condensing to an even lower state ( )4 1E E< , for otherwise an
electron would have to carry two virtual threshold phonons to transit to the original
higher state ( )2 1E E> . A condensed electron, either at the lower state (E1) or at the
higher state (E2), should be allowed to exchange its state with an electron from an
outside state; however, if the exchange happens at the higher state (E2) and the
incoming electron carries a real threshold phonon, the binding energy of the original
pairing will be removed.
As a candidate pairing can be characterized by its threshold phonon, whether
electron at a state (E1) is “pairing upward” or “pairing downward” will depend on the
competition between its “upper threshold phonon(s)” and “lower threshold
7
8. phonon(s)”, with the rule that if one of the “upper threshold phonons” wins then all
the “upper threshold phonons” win. Obviously, the “pairing upper” outcome is pro-
superconductivity. A threshold phonon with a greater energy seems to have an edge,
so pairing at a state ( )E,k would happen with respect to the greatest (threshold)
phonon energy available for the state. However, if no electron at or near EF can win in
their candidate pairings, the crystal would not have a superconducting phase. For
superconducting cuprates, of which the typical single band’s lineshape at and near EF
seems not in favor of “pairing upward”, the present model on pairing suggests that
interband structure be present at or near EF. A problem seems to exist with single-
layered Bi2201, Tl2201, and Hg1201, in which band splitting due to bilayer splitting
is absent. However, R. Manzke et al,[19]
C. Janowitz et al,[20]
and L. Dudy et al
demonstrated that the bands of Bi2201 and Pb-Bi2201 had fine splitting structures at
or near EF.[21]
6. Mode Competition and Threshold Phonon Transfer
Band splitting in bilayer cuprates were reported and discussed,[22]-[25]
and more
splitting structures of YBCO were also reported.[26])
Of special interest is the near-
parallel band splitting features at and near EF;[24][25]
such features allow a large number
of state pairs ( )n kE , E to be tuned to lattice modes in a relatively small region of k-
space of ( )n k= −q k k and in a small mode frequency range corresponding to
n khν= E E− . So each lattice mode ( ), hνq in these small regions of k-space and
frequency tends to tune a larger number of state pairs ( )n kE , E . Experiment results
showed the near-parallel band splitting structure of cuprates typically extended from
EF to the “kink”.[27][28][29]
In Fig. 1, we may assume 1 2 3h h hν < ν < ν and 1 2 3q q q> > ,
without losing any validity. Such an electron-lattice system is analogous to an optical
lasing (laser) system. The two systems have some differences such as: 1) phonons
cannot be emitted from a crystal, 2) the total phonon number is smaller at a
superconducting temperature (e.g. 100K), and 3) a lattice mode can never be turned
off. On the other hand, the two systems share two important features of a lasing
system: a) resonance associated with a linewidth; and b) mode competition, which
causes coupling among modes covered by a common linewidth. Population in an
8
9. electron-lattice system is provided by “good” electron pairs (pairs whose threshold
phonons may become redundant). For effective coupling among linewidths, modes in
each of the linewidths need to tune a sufficiently large population to ensure that the
outcome of mode competition be statistically well-defined.
As shown in Fig. 1, as long as states 11 and 12 are close enough to each other,
their tuning modes will be covered by a common linewidth and will compete with
each other, like optical modes competing in a laser cavity.[30]
From (5)-(7), the
probability
2
nk1a of transitions by electrons on states 11 and 12 is proportional to
( )mA 1 2+ / , where Am is phonon number of the lattice mode. Thus, a Matthew Effect
will occur as “more phonons → greater competition dominance → more phonons →
….” so the real threshold phonons tuned to the modes covered by the common
linewidth would finally be concentrated onto a few dominating modes. Assuming that
mode hν2 dominates mode hν1, then mode hν1 will suffer phonon depletion.
Furthermore, while modes hν1 and hν3 might not be covered by a common linewidth
due to that the energy or/and wavevector difference between them are too great,
modes hν2 and hν3 may be covered by one common linewidth as long as hν2 and hν3
are close enough to each other, so mode hν1 will be indirectly coupled to mode hν3 via
mediation of mode hν2. Thus, modes tuning good electron pairs on a large range of
bands AB and BB will be coupled by such direct and indirect coupling, and real
threshold phonons from these pairs are transferred to a pool of good pairs tuned to a
smaller number of dominating modes. As long as these dominating modes do not
match the electron pairs at and/or near EF, phonons will be transferred away from EF
as shown by the thick arrow in Fig. 1, and the good electron pairs at and near EF will
suffer depletion of real threshold phonons.
In a single band scenario, although a state and its adjacent neighbors may be in a
common lineshape because levels and wavevectors on the band are quasi-continuous,
a sufficiently large population tuned to modes in one linewidth is not guaranteed.
Moreover, a conflict would arise that, while an increased number of pairs tuned to one
mode requires that the single band has a more straight lineshape, it is difficult for the
“upper threshold phonon” and “lower threshold phonon” of a state on such a nearly-
straight band to yield a well-defined pairing competition outcome, so pairing stability
may be in jeopardy.
Another conflict exists between pairing and mode competitions. In a single
9
10. band, pairing competition tends to force pairs to distribute in layers in E-k plot; one
layer includes two sub-layers each having a “thickness” of about hν; and the range of
phonon transfer would be limited to about hν. If phonons are effectively concentrated
in the second sub-layer from EF, the “upward pairing” outcome of electrons in the first
sub-layer might be undermined by the enhanced intensities of the lattice modes
residing in the second sub-layer. By contrast, these limitations on phonon transfer can
be completely removed in the presence of the near-parallel band splitting structure.
Low temperature functions to provide an increased proportion of “empty pairs”
(pairs with their threshold phonons having escaped). Effective phonon transfer can be
achieved only when the ultimate dominating modes tune a large pool of “empty pairs”
to accept a large number of threshold phonons the dominating modes seize by mode
competition. When a lattice mode tunes many “good pairs”, when the mode scatters a
good pair a phonon may be turned over by probability between the mode and the pair.
If all “good pairs” tuned to a lattice mode follow Maxwell-Boltzmann distribution,
then for a phonon energy of such as hν=20meV and T=100K, there is h kT
e 0.08− ν/
∼ ,
which is the approximate average number of threshold phonon of the “good pairs”, so
threshold phonons released by all good pairs can be accommodated by only about
10% of the good pairs, which are tuned to the most dominating modes. When modes
are in competition, the set of good pairs tuned to one mode cannot be characterized as
a canonical ensemble. Rather, the good pairs of all the coupled modes should be
included in one canonical ensemble, and have one common distribution function:
E kT
e−Ψ− /
ρ = with E being the total energy of the canonical ensemble and Ψ being
determined by normalization condition of:
E kT
1e d 1−Ψ− /
Ω=∫ .31)
So the good electron
pairs at and near EF in the near-parallel double/triple band structure may experience
depletion of real threshold phonons.
In high temperature superconducting (HTS) cuprates, the ultimate dominating
modes may not belong to the same linewidth as the modes “at” EF (modes that tune
the pairing at or near EF); there should be at least one intermediating linewidth
between the linewidth covering modes at EF and the linewidth covering the ultimate
dominating modes. But the number of such intermediating linewidths should not be
too great; otherwise, reduced population tuned to modes in each linewidth and
increased number of times of turning-over along the chain of linewidths may
undermine transfer efficiency. Moreover, if the population of any intermediating
10
11. linewidth is depleted, the chain of transfer would be broken; therefore, a population
gradient should be maintained along the chain of mediating linewidths between the
two “end” linewidths; thermal equilibrium might be a mechanism supporting such a
gradient. As a rough estimate, there should be some 1016
states in one section along
the nodal direction in k space, the energy range of the near-parallel band splitting
structure is about 1/100 of that of the entire band, so there are some 1014
states in the
near-parallel band splitting structure in one section, assuming that 1/10 of states
support “good pairs”, then at T=100K there would be 1013
“good pairs” maintaining a
pool of about 1012
releasable threshold phonons. Assuming some 10 intermediating
linewidths between EF and the “kink”, then each linewidth would be associated with a
pool of about 1012
good pairs and 1011
releasable threshold phonons. If a conventional
superconductor has the same mediating phonon energy (such as 20meV) as a HTS
cuprate, then a conventional superconductor having a critical temperature of ~10K
would have an average phonon number of h kT 11
e 10− ν/ −
∼ . This indicates that for the
cuprate to reach the same level of phonon number at EF at a critical temperature of
about 100K, a threshold phonon depletion rate of 10-10
has to be reached at EF. In the
scenario of 10 intermediating linewidths, a depletion rate of 10-10
will reduce the
average phonon number in the linewidth at EF to about 10. But such depletion is
theoretically attainable because, as the linewidth at EF is the most upstream one in the
linewidth chain, phonon number in the linewidth at EF could be modeled to be nearly
zero without affecting the effect of the intermediating linewidths as a transfer channel.
Thus, the present model would support a unified electron-pairing mechanism that is
consistently applicable to both HTS and low temperature superconductivity.
The linewidth needs not to be “small” as compared with the energy separation
δE of adjacent levels. When electrons on pairing states (E1,E2) condense to the lower
state (E1), the higher state (E2) remains an “occupied” state, with only that the
occupation is nonstationary. If the linewidth is comparable to δE, the electron at the
state adjacent to E1 may transit to E2, which leads to the state exchange with an
electron from an outside state as discussed above; and when the incoming electron
carries a real threshold phonon, the binding energy of the original pairing will be
removed. But such individual state exchange would not affect the overall statistical
distribution of real threshold phonon numbers, which numbers decide the stability of
corresponding electron pairs mediated by the respective (real or virtual) threshold
phonons.
11
12. 7. Assurance of Pairing at and near EF
Interband pairing near EF is typically accompanied by an intraband pairing. As
shown in Fig. 1, state 11, which performs interband pairing with state 21, may also
perform intraband pairing with state 10. Due to the nearly-straight lineshape of band
BB, the “upper threshold phonon” between states 11 and 10 has a counterpart “lower
threshold phonon” as a nearly-identical competitor. However, the electron on state 11
is pinned by the double binding energies left by the two threshold phonons of
1 21 11h E Eν = − and 01 10 11h E Eν = − and is thus prevented from condensing to any lower
state. Therefore, with the near-parallel band splitting structure, the “pairing upward”
attribute of the electron states on the lower band BB for interband pairing with the
electrons at and near EF on the upper band AB could be assured.
8. Conclusions
In summary, an electron-lattice system has intrinsic time dependent
characteristic as featured by Golden Rule. The primary essence of Golden Rule is
resonance, by which electrons on matched pairing states are tuned to the lattice wave
modes. If an electron pair is tuned with a sufficiently good quality factor, the
threshold phonon of the pair can become redundant and can be released by the pair to
produce a binding energy. Lattice modes falling in a common linewidth can compete
with one another, much like modes competing in a lasing system. In cuprates, due to
near-parallel band splitting features at and near EF, a great number of electron pairs
are tuned to a relatively small number of lattice wave modes, leading to strong and
effective mode competition, transfer of threshold phonons from EF towards the
“kink”, and depletion of threshold phonons at and near EF. We have also discussed
competition among multiple pairings associated with one electron state.
APPENDIX: Perturbation Treatment of electron-lattice interaction system based on
Time-Dependent Hamiltonian [Excerpt translation of Reference 3), pages 201-205.]
The first approximation of potential variation δVn of the atom at the nth lattice
point Rn caused by a lattice wave is:
( )n n nV Vδ ≈ − ×∇ −r Rµ , (7-86)
12
13. where V(r) is the potential of one atom, and
n cos2 ( t)Aµ π ν= × −ne q R , (7-87)
represents displacement of the atom by the lattice wave , e is the unit vector in the
wave direction, A is the magnitude of the lattice wave , ν is frequency of the lattice
wave , and q is wavevector of the lattice wave under elastic wave approximation.
Potential variation of the entire lattice is:
( )
n
n
2 i2 iνt
n n
n n
2 i2 i t
n
n
A
H = V = e e V( )
2
A
e e V( ) .
2
π ×− π
− π ×π ν
∆ δ − ×∇ −
− ×∇ −
∑ ∑
∑
q R
q R
e r R
e r R 7- 88
ΔH can be treated as a perturbation. With Formula (7-88), transition from k1 to
k2 has the energy relation of:
2 2 1 1E ( ) E ( ) hν= ±k k , (7-90)
The normalized wave function is given as:
( ) ( ) ( )
1/2 2 i
1/ N e µ− π ×
Ψ = k r
k kr r ,
where N is the number of primitive cells in the crystal. The matrix element is given as
( ) ( )1 2 n2 i
’
n
A/2N e
π − ± ×
× ∑ k k q R
kke rI , (7-91)
and
( )
( ) ( ) ( )2 12 i *
’’ e V dμ
π
µ− − ×
= ∇∫
k k
kk k kI
ξ
ξ ξ ξ ξ . (7-92)
Of special importance is the summation in the matrix element:
( ) n2 i
n
(1/N) e
π ± ×
∑ 1 2k k q R−
,
which yields
( ) n2 i
n
(1/N) e 1
π ± ×
=∑ 1 2k k q R−
,
for
1 2 n− ± = −k k q K , (7-93)
and zero otherwise.
13
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14
16. Fig. 1: A schematic illustration of electron pairing and phonon depletion in near-parallel band
splitting structure in cuprates. Interband pairs are formed between states 11 and 21, 12 and 22,
and 13 and 23, as shown by dashed line with arrows. An intraband pair is formed between
states 11 and 10.The lattice mode tuning pairing between states 11 and 21 indirectly compete
with the mode between states 13 and 23 by the mediation of the mode between states 12 and
22. Phonon transfer thus happens over a wide range on bands AB and BB, as shown by the
thick arrow, leading to phonon depletion at or near Fermi Surface EF. Electron on state 11 is
pinned by its double pairings with electrons on states 21 and 10.
22
BB
EF
11
12
13
23
21
E
q
AB
Real phonon
transfer
10
16