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...

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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)
Description
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.