A study of the electronic properties of ErB2 compound by using the PBE approximation and PBE0 hybrid functional
G. Casiano Jiméneza, L. Sánchez Pachecoa, J. Rodríguez Martínezb, D. Alejandro Raseroc*, C. Ortega Lópezd
a Grupo Avanzado de Materiales y Sistemas Complejos - GAMASCO, Departamento de Física y Electrónica, Universidad de Córdoba, Montería, Colombia.
b Grupo de Estudio de Materiales - GEMA, Departamento de Física, Universidad Nacional de Colombia, Bogotá, Colombia.
c Departamento de Matemática y Física, Facultad de Educación y Ciencias, Universidad de Sucre, Sincelejo-Sucre, Colombia. e-mail: diegorasero@gmail.com
]]> d Grupo Avanzado de Materiales y Sistemas Complejos - GAMASCO, Departamento de Física y Electrónica, Universidad de Córdoba, Montería, Colombia.
Received 19 November 2013.
Accepted 10 March 2014.
Abstract
We report calculations from first principles to determine the structural and electronic properties of ErB2 compound using the Density Functional Theory (DFT) and the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method. For the description of the electron-electron interaction, the Generalized Gradient Approximation Perdew-Burke-Ernzerhof (GGA-PBE) and PBE0 Hybrid Functional were employed. From the density of states (DOS), it is found that the addition of a fraction of the exact Hartree-Fock exchange energy, in the PBE approximation, evidence the localization of the 4f-Er orbitals, which favors electronic spin polarization of these orbitals in the ErB2 compound. The PBE0 scheme is justified because it best describes the electronic and magnetic properties of strongly correlated systems than the PBE approximation.
Keywords: DFT; structural properties; electronic structure; diboride.
Resumen
]]> Reportamos cálculos de primeros principios para determinar las propiedades estructurales y electrónicas del compuesto ErB2, usando la teoría del funcional densidad (DFT: Density Functional Theory) y el método ondas planas aumentadas y linealizadas en la versión del potencial completo (FP-LAPW: Full-Potential Linearized Augmented Plane Waves). Para la descripción de la interacción electrón-electrón, se emplea la aproximación del gradiente generalizado de Perdew, Burke y Ernzerhof (GGA-PBE: Generalized Gradient Approximation-Perdew-Burke-Ernzerhof) y el funcional híbrido PBE0. A partir de la densidad de estados (DOS: Density of States), se encuentra que la adición de una fracción de la energía de intercambio exacto de Hartree-Fock, en la aproximación PBE, evidencia la localización de los orbitales 4f del Er, lo cual favorece la polarización de los espines electrónicos de estos orbitales en el compuesto ErB2. El esquema PBE0 se justifica porque describe mejor las propiedades electrónicas y magnéticas de los sistemas fuertemente correlacionados que la aproximación PBE.Descriptores: DFT; propiedades estructurales; estructura electrónica; diboruro.
PACS: 71.15.Ap; 71.15.Mb; 71.15.Nc; 71.20.Eh
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