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

E. E. Castaño-González, N. Seña, V. Mendoza-Estrada, R. González-Hernández, A. Dussan, F. Mesa

Resultado de la investigación: Contribución a RevistaArtículo

3 Citas (Scopus)

Resumen

© 2016, Pleiades Publishing, Ltd.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 (B0); while for the cohesive energy (Ecoh), 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.
Idioma originalEnglish (US)
Páginas (desde-hasta)1280-1286
Número de páginas7
PublicaciónSemiconductors
DOI
EstadoPublished - oct 1 2016

Huella dactilar

Local density approximation
Electronic properties
Gallium compounds
Structural properties
approximation
electronics
Band structure
Lattice constants
Density functional theory
Energy gap
gallium compounds
Elastic moduli
gradients
bulk modulus
pseudopotentials
lattice parameters
plane waves
density functional theory
energy

Citar esto

Castaño-González, E. E., Seña, N., Mendoza-Estrada, V., González-Hernández, R., Dussan, A., & Mesa, F. (2016). First-principles calculations of the electronic and structural properties of GaSb. Semiconductors, 1280-1286. https://doi.org/10.1134/S1063782616100110
Castaño-González, E. E. ; Seña, N. ; Mendoza-Estrada, V. ; González-Hernández, R. ; Dussan, A. ; Mesa, F. / First-principles calculations of the electronic and structural properties of GaSb. En: Semiconductors. 2016 ; pp. 1280-1286.
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abstract = "{\circledC} 2016, Pleiades Publishing, Ltd.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 (B0); while for the cohesive energy (Ecoh), 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.",
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Castaño-González, EE, Seña, N, Mendoza-Estrada, V, González-Hernández, R, Dussan, A & Mesa, F 2016, 'First-principles calculations of the electronic and structural properties of GaSb', Semiconductors, pp. 1280-1286. https://doi.org/10.1134/S1063782616100110

First-principles calculations of the electronic and structural properties of GaSb. / Castaño-González, E. E.; Seña, N.; Mendoza-Estrada, V.; González-Hernández, R.; Dussan, A.; Mesa, F.

En: Semiconductors, 01.10.2016, p. 1280-1286.

Resultado de la investigación: Contribución a RevistaArtículo

TY - JOUR

T1 - First-principles calculations of the electronic and structural properties of GaSb

AU - Castaño-González, E. E.

AU - Seña, N.

AU - Mendoza-Estrada, V.

AU - González-Hernández, R.

AU - Dussan, A.

AU - Mesa, F.

PY - 2016/10/1

Y1 - 2016/10/1

N2 - © 2016, Pleiades Publishing, Ltd.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 (B0); while for the cohesive energy (Ecoh), 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.

AB - © 2016, Pleiades Publishing, Ltd.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 (B0); while for the cohesive energy (Ecoh), 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.

U2 - 10.1134/S1063782616100110

DO - 10.1134/S1063782616100110

M3 - Article

SP - 1280

EP - 1286

JO - Semiconductors

JF - Semiconductors

SN - 1063-7826

ER -

Castaño-González EE, Seña N, Mendoza-Estrada V, González-Hernández R, Dussan A, Mesa F. First-principles calculations of the electronic and structural properties of GaSb. Semiconductors. 2016 oct 1;1280-1286. https://doi.org/10.1134/S1063782616100110