Efectos de intercambio y correlación en las propiedades estructurales y electrónicas del TiO2 en la fase rutilo / Exchange and correlation effects on the structural and electronic properties of TiO2 on the rutile phase
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Abstract
En este trabajo, se estudiaron las propiedades estructurales y electrónicas del TiO2 en la fase rutilo a partir
de cálculos de primeros principios. Los efectos de intercambio y correlación electrónica fueron estudiados
utilizando funcionales en la aproximación de densidad local (LDA), la aproximación de gradiente generalizado
(GGA) de Perdew-Burke-Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol),
Perdew-Wang 91 (PW91) y revised Perdew-Burke-Ernzerhof (rPBE), y la aproximación de gradiente
meta-generalizado (meta-GGA) de Tao-Perdew-Staroverov-Scuseria (TPSS) y revised-TPSS (RTPSS), en el
marco de la Teoría del Funcional de la Densidad (DFT). Encontramos que el funcional PBEsol proporciona
mejores resultados para el cálculo de los parámetros de red (a y c) y las longitudes ecuatorial y axial (deq
y dax), mientras que para la energía de cohesión (Ecoh), el módulo volumétrico (B0) y los ángulos (2q y
a) los funcionales PBE, rPBE y TPSS, respectivamente, se acercan más a los valores experimentales. Se
confirma que el TiO2 presenta propiedades de semiconductor directo en G
Keywords
Cálculo de primeros principios, DFT, GGA, TiO2
Author Biography
Rafael Gonzalez Hernandez
Dr. Rafael Gonzalez
Profesor Asociado
Departamento de Fisica
Universidad del Norte
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