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Title: First-principles calculations of the electronic and structural properties of GaSb

Abstract

In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.

Authors:
 [1];  [2]; ;  [2]
  1. Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia)
  2. Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia)
Publication Date:
OSTI Identifier:
22649696
Resource Type:
Journal Article
Journal Name:
Semiconductors
Additional Journal Information:
Journal Volume: 50; Journal Issue: 10; Other Information: Copyright (c) 2016 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7826
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; COMPARATIVE EVALUATIONS; CORRELATIONS; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELASTICITY; ELECTRONIC STRUCTURE; ENERGY GAP; GALLIUM ANTIMONIDES; LATTICE PARAMETERS; POTENTIALS

Citation Formats

Castaño-González, E. -E., Seña, N., Mendoza-Estrada, V., González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co, Dussan, A., and Mesa, F., E-mail: fredy.mesa@urosario.edu.co. First-principles calculations of the electronic and structural properties of GaSb. United States: N. p., 2016. Web. doi:10.1134/S1063782616100110.
Castaño-González, E. -E., Seña, N., Mendoza-Estrada, V., González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co, Dussan, A., & Mesa, F., E-mail: fredy.mesa@urosario.edu.co. First-principles calculations of the electronic and structural properties of GaSb. United States. doi:10.1134/S1063782616100110.
Castaño-González, E. -E., Seña, N., Mendoza-Estrada, V., González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co, Dussan, A., and Mesa, F., E-mail: fredy.mesa@urosario.edu.co. Sat . "First-principles calculations of the electronic and structural properties of GaSb". United States. doi:10.1134/S1063782616100110.
@article{osti_22649696,
title = {First-principles calculations of the electronic and structural properties of GaSb},
author = {Castaño-González, E. -E. and Seña, N. and Mendoza-Estrada, V. and González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co and Dussan, A. and Mesa, F., E-mail: fredy.mesa@urosario.edu.co},
abstractNote = {In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.},
doi = {10.1134/S1063782616100110},
journal = {Semiconductors},
issn = {1063-7826},
number = 10,
volume = 50,
place = {United States},
year = {2016},
month = {10}
}