Propiedades Piezoeléctricas del Pentóxido de Niobio y Pentóxido de Tantalio: un estudio desde primeros principios
ABSTRACT: Nb2O5 and Ta2O5 are wide-bandgap semiconductor oxides that have attracted great interest in recent years due to their technological applications, such as in electronics, telecommunications or photocatalysis. Because of this, we present a study based on first-principles calculations of the...
- Autores:
-
Pérez Walton, Santiago
Osorio Guillén, Jorge Mario
- Tipo de recurso:
- Article of investigation
- Fecha de publicación:
- 2017
- Institución:
- Universidad de Antioquia
- Repositorio:
- Repositorio UdeA
- Idioma:
- spa
- OAI Identifier:
- oai:bibliotecadigital.udea.edu.co:10495/13126
- Acceso en línea:
- http://hdl.handle.net/10495/13126
- Palabra clave:
- Propiedades piezoeléctricas
Pentóxido de niobio
Pentóxido de tantalio
Semiconductores de brecha ancha
Primeros principios
- Rights
- openAccess
- License
- Atribución 2.5 Colombia (CC BY 2.5 CO)
| Summary: | ABSTRACT: Nb2O5 and Ta2O5 are wide-bandgap semiconductor oxides that have attracted great interest in recent years due to their technological applications, such as in electronics, telecommunications or photocatalysis. Because of this, we present a study based on first-principles calculations of the piezoelectric properties of the Z and β phases of Ta2O5 as well as the Z and P phases of Nb2O5 by using the Density Functional Theory and the Generalized Gradient Approximation with PBEsol parameterization. Once the equilibrium geometry was determined for each of these phases, we made a calculation using the linear response theory to determine the piezoelectric tensor associated with each phase. We discovered that the Z phase of both compounds presents good piezoelectric response. Additionally, β-Ta2O5 does not show such response. |
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