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 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.

• 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: Semiconductores; Semiconductors; Piezoelectricidad; Pyro- and piezo-electricity; Tantalio; Tantalum; Semiconductores de brecha ancha; Pentóxido de Niobio; Pentóxido de Tantalio
• Rights: openAccess
• License: https://creativecommons.org/licenses/by/4.0/