First Principle study of composites

2. GOVERNMENT COLLEGE UNIVERSITY FAISALABD
TITLE: FIRST PRINCIPLES STUDY ON STRUCTURAL, ELECTRONIC AND
OPTICAL PROPERTIES OF INORGANIC IRON-BASED PEROVSKITE OXIDES.
M.Phil(Physical Chemistry)
Session: 2021-2023

3. Supervisory Committee:
1. Dr. Asim Mansha
(Associate Professor)
2. Dr. Muhammad Asghar Jamal
(Associate Professor)
3. Dr. Nadia Akram
(Assistant Professor)

4. CONTENTS
 Abstract
 Need for the project/Introduction
 Review of Literature
 Aims and objectives
 Materials and Method
 Characteristics/Facilities available
 References

5. ABSTRACT
The research work going to be done is first principle study of ABO3 type perovskites. Perovskites
continue to attract huge interest due to their fascinating and wide range properties for diverse
application. Each of these property will be calculated by using a computational software; Materials
studio. Materials studio will help us to determine the electronic properties, optical properties,
crystal structure, thermoelectric and thermodynamic properties. This major task will be done by
using three module packages CASTEP, Dmol3 and Gaussian. The properties will be computed by
using the basis set GGA-PBE and LDA/PW91. On the other hand, to study band gap OriginPro
and to find thermodynamic parameters of concerned compound MOLTRAN will be used.

6. Need for the Project/Introduction
 ABO3 perovskites are oxide materials that are used for a variety of applications such as
solid oxide fuel cells, piezo-electricity , ferro-electricity and water splitting.
They exhibit features such as high temperature processability, optical, magnetic,
electrical properties which are subject of doping of variety of impurities like alkali,
alkaline and transition metals, lanthanides, etc.
An essential role is played by computational chemistry in explaining opto-electronic
and thermoelectronic properties of these composites. Several computational studies on
ABO3 perovskites have been reported in recent years.

7. The ABO3-type perovskites have high cubic symmetry and only five atoms
in the unit cell. The ’A’ atoms sit at the corners of a cube, the ’B’ atoms sit in
the center of the cube, and the oxygen atoms sit at the center of the faces of
the cube.

8. Park et.al (2020) investigated the electronic and optical properties of ABO3
(A = La, Sr; B = Cr, Mn) perovskites in pristine via first-principles The structure
optimization of the given ABO3 perovskite is done by materials studio,
Fig. 1.2 Primitive cell configurations of (a) orthorhombic Pnma LaCrO3, (b) orthorhombic Pnma LaMnO3

9. The results for this specific family of ABO3 perovskites showed an
important role of oxygen vacancies in affecting the band gaps and optical
absorption, which were performance parameters of interest for optical
sensors. The assessment implies that a comprehensive perspective on the
opto-electronic properties was required before examining other factors in an
attempt to search for viable ABO3 perovskite-based sensing materials,
particularly associated with the possibility of forming oxygen non-
stoichiometry defects in the perovskite

10.  We will study inorganic Fe based ABO3 type perovskites; First principles study.
 According to best of our knowledge these selected composites have not been studied
computationally. We will optimize various parameters by applying suitable
calculations.

11. Aims and Objectives
Following aims and objectives will be focused upon in the present studies.
Calculation of Density of States.
Calculation of Partial Density of States.
Calculations of Energy.
Calculation of Thermodynamic parameters.
Calculation of Optical properties.
Calculation of Elastic constants.
Calculation of Electron Density Difference.
Calculation of Band gap.

12. Review of Literature
Bouhemadou et al. (2017) studied silica polymorphs on graphene and epoxy
grapheme by using DFT to determine the interfacial and optical properties of the
composite material. The powder diffraction patterns and Raman spectra for the silica
polymorph structural models as well as graphene and epoxy graphene monoxide were
generated using Material Studio (2016), and the GGA in PBE first principles method.
Jia et al. (2017) reported that the electronic, optical and thermodynamic properties of
ABO3 (A = La, Sr, B = Fe, Co) perovskites are investigated using first-principles
calculations. The results declared that the optimized structural parameters and the energy
gaps obtained by the GGA+U method were in good agreement with the experimental
data.

13. Berri et al. (2020) reported the structural, electronic and half-metallic properties of
X2MnUO6 (X= Sr or Ba) by using the first-principles calculations. It was shown that
these two compounds exhibit half-metallic ferromagnetism with an integer magnetic
moment of 5.00 µB. The half-metallicity was attributed by the double-exchange
interaction mechanism via the Mn 3d–O 2p–U 5f hybridization. The results declared that
𝑋2MnU𝑂6 compounds were found to be promising candidates for spintronic applications.
Hussain et al. (2020) investigated the structural, electronic and optical properties of
indium based novel combinations of ternary perovskite oxides YInO3 (Y ¼ Rb, Cs, Fr) by
using first Principles DFT-based calculations scheme via Full Potential Linearly
Augmented Plane Wave (FP-LAPW) technique.

14. Results declared that the electronic properties were improved through PBE
approximation.
Alsuwian et al. (2021) reported that device-to-device comparison using two different
materials for state of art of memristors were explored. Effect of substitutional doping of
Al atom (Al) with the different concentration (25%, 50%, 75% and 100%) being source
of noise (external perturbation) on magnetoelectric properties of two perovskites
GdFeO3 and NdFeO3 were investigated for studying resistive switching phenomena.
Formation energy and magnetoelectric properties of the perovskites using Vienna ab
initio simulation package (VASP) based on density functional theory were examined.

15. Khalil et al. (2021) investigated that the structural, electronic and optical properties
of pristine AgGaO3 and doped Ag1-xCrxGaO3 (x = 0.25, 0.50 and 0.75 at%) were
explored using first principles simulation based on density functional theory (DFT).
The Perdew-Burke-Ernzerhof – Generalized Gradient Approximation (PBE-GGA) was
used to optimize the geometry of pristine and Cr doped AgGaO3 systems.
Adewale et al. (2021) used first principles calculation to study structural,
electronic, mechanical and thermoelectric properties of ATiO3 (Be, Mg, Ca, Sr or Ba) a
perovskite based oxide within density functional theory. Calculations were performed
using PBEsol exchange correlation functional within generalized gradient
approximation (GGA). The results declared that thermoelectric power factors of the
compounds were reduced in order of arrangement BaTiO3, MgTiO3, SrTiO3, CaTiO3,
& BeTiO3 at high temperature due to performance of their Seebeck coefficient and
electrical conductivity.

16. Materials and Method
The present first principles study of ABO3 type Perovskites is carried
on by using following softwares.
 Material Studio
CASTEP Module
DMol3 Module
 MOLTRAN
 Origin Pro
 Gaussian

17. The lattice parameters of the concerned composite is taken from the
literature and the calculation will be done with the help of the
approximations,
 Generalized Gradient Approximation (GGA)-Perdew, Burke &
Ernzerhof (PBE)
 Local Density Approximation (LDA) and Plane wave (PW91) to
optimize the parameters of the composite.

18. CASTEP
DMol3
To calculate the electronic properties of crystalline
solids, surfaces, molecules, liquids and amorphous
materials from first principles.
To predict chemical processes and their properties.
It is efficient flexible and easy to use general purpose
tool for quantum chemistry with emphasis on
spectroscopic properties of open shell molecules.
Gaussian

19. MOLTRAN
OriginPro To calculate thermodynamic
parameters
To study band gap

20. Draw the
crystal
Module
Calculation
s
Task
geometry
optimization
Materials
Studio
Function
al
GGA/PBE
Check
Metal
Select Cut
off energy
Properties
select band
structure
Customiz
e K-
points
Select
Parallel core
No.
Run time
optimizatio
n
Module
Analysis
CASTEP
CASTEP
Methodology

21. Characterization/Facilities available
Materials Studio and Origin Pro license is available to single user and
will be used on modern computer and on a powerful computational
server. Appropriate statistical tools will be employed wherever
required. This research work will be carried out at Department of
Chemistry, Government College University Faisalabad.

22. References
• Adewale, A. A., Chik, A., Adam, T., Yusuff, O. K., Ayinde, S. A. & Sanusi, Y. K. (2021). First principles calculations
of structural, electronic, mechanical and thermoelectric properties of cubic ATiO3 (A= Be, Mg, Ca, Sr and Ba)
perovskite oxide. Computational Condensed Matter, 28, e00562.
• Alsuwian, T., Kousar, F., Rasheed, U., Imran, M., Hussain, F., Khalil, R. A. ... & Ashiq, M. N. (2021). First principles
investigation of physically conductive bridge filament formation of aluminum doped perovskite materials for
neuromorphic memristive applications. Chaos, Solitons & Fractals, 150: 111111
• Berri, S. (2020). First-principles search for half-metallic ferromagnetism in double perovskite. X2MnUO6 (X= Sr or
Ba) compounds. Acta Physica Polonica, A, 138(6), 834
• Bouhemadou, A., Djabi, F. & Khenata, R. (2008). First principles study of structural, elastic, electronic and optical
properties of the cubic perovskite BaHfO3. Physics Letters A, 372(24): 4527-4531.

23. • Hussain, M. I., Khalil, R. A., Hussain, F., Imran, M., Rana, A. M. & Kim, S. (2020). Investigations of
structural, electronic and optical properties of YInO3 (Y= Rb, Cs, Fr) perovskite oxides using mBJ
approximation for optoelectronic applications: a first principles study. Materials Science in
Semiconductor Processing, 113: 105064.
• Jia, T., Zeng, Z., Lin, H. Q., Duan, Y., & Ohodnicki, P. (2017). First-principles study on the electronic,
optical and thermodynamic properties of ABO3 (A= La, Sr, B= Fe, Co) perovskites. Rsc Advances, 7(62):
38798-38804.
• Khalil, R. A., Hussain, M. I., Fatima, R., Hussain, F., Rana, A. M., Hegazy, H. H. & Mera, A. (2021).
Effect of dopants on the structural, optoelectronic and magnetic properties of pristine AgGaO3 perovskite:
A first principles study. Optik, 244: 167555.
• Park, J., Wu, Y. N., Saidi, W. A., Chorpening, B. & Duan, Y. (2020). First-principles exploration of
oxygen vacancy impact on electronic and optical properties of ABO3− δ (A= La, Sr; B= Cr, Mn)
perovskites. Physical Chemistry Chemical Physics, 22(46): 27163-27172.

24. GOVERNMENT COLLEGE UNIVERSITY FAISALABD
TITLE: FIRST PRINCIPLES STUDY ON STRUCTURAL, ELECTRONIC AND
OPTICAL PROPERTIES OF INORGANIC FE-BASED PEROVSKITE OXIDES.
Supervisor: Dr. Asim Mansha
Name: Amna Manzoor
Roll No. 220328
M.Phil(Physical Chemistry)
Session: 2021-2023

25. Thank You for
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