Un estudio teórico de la estructura electrónica y las propiedades dieléctricas de B-Nb2O5
ABSTRACT: In this work we have investigated theoretically the electronic and optical properties of niobium-oxide Nb2O5 for one of its crystalline phases, namely the B-phase. We have used Density Functional Theory along with the Generalized Gradient Approximation with one of its new modified function...
- Autores:
-
Valencia Balvín, Camilo
Pérez Walton, Santiago
Osorio Guillén, Jorge Mario
- Tipo de recurso:
- Article of investigation
- Fecha de publicación:
- 2011
- Institución:
- Universidad de Antioquia
- Repositorio:
- Repositorio UdeA
- Idioma:
- spa
- OAI Identifier:
- oai:bibliotecadigital.udea.edu.co:10495/7991
- Acceso en línea:
- http://hdl.handle.net/10495/7991
- Palabra clave:
- DFT
Niobio
Óxidos
Propiedades electrónicas
Propiedades ópticas
Teoría del Funcional de la Densidad (DFT)
- Rights
- openAccess
- License
- Atribución-NoComercial-CompartirIgual (CC BY-NC-SA)
| Summary: | ABSTRACT: In this work we have investigated theoretically the electronic and optical properties of niobium-oxide Nb2O5 for one of its crystalline phases, namely the B-phase. We have used Density Functional Theory along with the Generalized Gradient Approximation with one of its new modified functional targeted for solids: PBEsol. The calculated band gap is indirect (Eg=2,54 eV), with the valence band maximum located at and the conduction band minimum located at ( 1/3,1/3,1/3). We present also the calculated real and imaginary part of the dielectric tensor, the index of refraction, the reflectivity, the transmittance and the real part of the optical conductivity. The calculated value of the index of refraction is 2,52, which is in good agreement with the experimental value of 2,64. |
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