Ponencia en Cali

1. Ab initio study of the electronic
properties of Mg1-xBiXO alloys
Ph.D. (c) Patricia Abdel Rahim
Bogotá, Colombia

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3. Índice
• Introducción
• Motivación
• Nuestro trabajo

4. CsCl NaCl NiAs
WZ
ZnS

5. Ab initio study of the electronic
properties of Mg1-xBiXO alloys
Using the method in first-principles, we have investigated the
electronic properties of the compound Mg1-xBixO with varying
concentrations of 0%, 25%, 50% and 75% x of bismuth in the
phases in sodium chloride (NaCl), cesium chloride (CsCl), zinc-
blende (ZnB), wurtzite (WZ) and nickel arsenidine (NiAs) (including
spin).
We calculated the band structure and the density of states in the
equilibrium volume of the structures for the different phases. The
calculations were performed using the first-principles pseudo-
potential method in the framework of the spin Density Functional
Theory (DFT). The exchange and correlation effects are treated by
using the Generalized Gradient Approximation (GGA) as it is
implemented in the Perdew - Burke- Ernzerhof- method (PBE). The
calculations were performed using the pwscf code, distributed with
the Quantum-ESPRESSO package.

6. Structural parameters of Mg1-xBiXO alloys

7. Structural parameters of Mg1-xBiXO alloys

8. Transiciones de fase para esta estructura

10. Electronic properties of Mg1-xBiXO alloys in
the phase NaCl
MgO Mg0.75Bi0.25O Mg0.5Bi0.5O Mg0.25Bi0.75O

11. Electronic properties of Mg1-xBiXO alloys in
the phase NaCl
MgO Mg0.75Bi0.25O
Mg0.5Bi0.5O Mg0.25Bi0.75O

12. Electronic properties of Mg1-xBiXO alloys in
the phase WZ
MgO Mg0.75Bi0.25O Mg0.5Bi0.5O Mg0.25Bi0.75O

13. Electronic properties of Mg1-xBiXO alloys in
the phase WZ
MgO Mg0.75Bi0.25O
Mg0.5Bi0.5O Mg0.25Bi0.75O

14. Electronic properties of Mg1-xBiXO alloys in
the phase ZnS
MgO Mg0.75Bi0.25O
Mg0.5Bi0.5O
Mg0.25Bi0.75O

15. Electronic properties of Mg1-xBiXO alloys in
the phase ZnS
MgO Mg0.75Bi0.25O Mg0.5Bi0.5O Mg0.25Bi0.75O

16. Electronic properties of Mg1-xBiXO alloys in
the phase CsCl
MgO Mg0.75Bi0.25O
Mg0.5Bi0.5O
Mg0.25Bi0.75O

17. Electronic properties of Mg1-xBiXO alloys in
the phase CsCl
MgO Mg0.75Bi0.25O Mg0.5Bi0.5O Mg0.25Bi0.75O

18. Electronic properties of Mg1-xBiXO alloys in
the phase NiAs
MgO Mg0.75Bi0.25O
Mg0.5Bi0.5O
Mg0.25Bi0.75O

19. Electronic properties of Mg1-xBiXO alloys in
the phase NiAs
MgO Mg0.75Bi0.25O Mg0.5Bi0.5O Mg0.25Bi0.75O

20. Electronic properties of Mg1-xBiXO alloys in
the phase Hexa
MgO Mg0.75Bi0.25O
Mg0.5Bi0.5O
Mg0.25Bi0.75O

21. Conclusions
Calculations of electronic properties of Mg1-xBixO
were carried out by means of DFT using the Wu-
Cohen GGA approximation.
It was determined that the MgO has an energy gap
the ~ 3 eV and other region down the ~ -1 eV
formed mainly by the orbital p the O in the three
phases studied and the Mg1-x BixO has a behavior
metal for ¼, ½ and ¾ x of Bi in the phases the
NaCl, CsCl, NaCl, WZ and ZnS.

22. Conclusiones
Calculations of structural properties of Mg1-xBixO
were carried out by means of DFT using the Wu-
Cohen GGA approximation.
It was determined that at concentrations of 25%
there are no phase transitions, while for 100%, 75%,
and of 50% x of Bi, if it exists, this can be very
useful for future experimental studies of these
materials. Furthermore, it was observed that
decreasing the lattice constant makes the material
become more rigid and hence increases the bulk
modulus and the energy.

23. Muchas Gracias