First-principles study of spontaneous polarization and band gap bowing in Sc xAl yGa 1 x yN alloys lattice-matched to GaN

Kazuhiro Shimada; Masahiro Takouda; Yuuki Hashiguchi; Shigefusa F. Chichibu; Masahiro Hata; Hiroyuki Sazawa; Tomoyuki Takada; Takayuki Sota

doi:10.1088/0268-1242/27/10/105014

First-principles study of spontaneous polarization and band gap bowing in Sc _xAl _yGa _{1 x y}N alloys lattice-matched to GaN

Kazuhiro Shimada, Masahiro Takouda, Yuuki Hashiguchi, Shigefusa F. Chichibu, Masahiro Hata, Hiroyuki Sazawa, Tomoyuki Takada, Takayuki Sota

Research output: Contribution to journal › Article

3 Citations (Scopus)

Abstract

First-principles calculations are carried out to estimate the spontaneous polarization and the band gap bowing in the Sc _xAl _yGa _{1 x y}N alloys lattice-matched to GaN based on the density functional theory together with a pseudopotential plane-wave method. The results indicate nonlinear behavior of the spontaneous polarization and the band gap energies in the Sc _xAl _yGa _{1 x y}N alloys similar to that in Y _xAl _yGa _{1 x y}N (Shimada et al 2011 J. Appl. Phys. 110 074114). The band gap energies and the magnitude of the spontaneous polarization of Sc _xAl _yGa _{1 x y}N is larger than that of Y _xAl _yGa _{1 x y}N in a wide range of the mole fraction of Ga. We find that the atomic configuration of Sc affects the magnitude of the polarization in Sc _xAl _yGa _{1 x y}N. Another finding is the apparent deviation from Vegard's law of the lattice constants of the Sc _xAl _yGa _{1 x y}N alloys lattice-matched to GaN.

Original language	English
Article number	105014
Journal	Semiconductor Science and Technology
Volume	27
Issue number	10
DOIs	https://doi.org/10.1088/0268-1242/27/10/105014
Publication status	Published - 2012 Oct

Fingerprint

Bending (forming)

Energy gap

Polarization

polarization

pseudopotentials

Lattice constants

Density functional theory

plane waves

density functional theory

deviation

estimates

configurations

ASJC Scopus subject areas

Electrical and Electronic Engineering
Electronic, Optical and Magnetic Materials
Materials Chemistry
Condensed Matter Physics

Cite this

Shimada, K., Takouda, M., Hashiguchi, Y., Chichibu, S. F., Hata, M., Sazawa, H., ... Sota, T. (2012). First-principles study of spontaneous polarization and band gap bowing in Sc _xAl _yGa _{1 x y}N alloys lattice-matched to GaN. Semiconductor Science and Technology, 27(10), [105014]. https://doi.org/10.1088/0268-1242/27/10/105014

First-principles study of spontaneous polarization and band gap bowing in Sc _xAl _yGa _{1 x y}N alloys lattice-matched to GaN. / Shimada, Kazuhiro; Takouda, Masahiro; Hashiguchi, Yuuki; Chichibu, Shigefusa F.; Hata, Masahiro; Sazawa, Hiroyuki; Takada, Tomoyuki; Sota, Takayuki.

In: Semiconductor Science and Technology, Vol. 27, No. 10, 105014, 10.2012.

Research output: Contribution to journal › Article

Shimada, K, Takouda, M, Hashiguchi, Y, Chichibu, SF, Hata, M, Sazawa, H, Takada, T & Sota, T 2012, 'First-principles study of spontaneous polarization and band gap bowing in Sc _xAl _yGa _{1 x y}N alloys lattice-matched to GaN', Semiconductor Science and Technology, vol. 27, no. 10, 105014. https://doi.org/10.1088/0268-1242/27/10/105014

Shimada K, Takouda M, Hashiguchi Y, Chichibu SF, Hata M, Sazawa H et al. First-principles study of spontaneous polarization and band gap bowing in Sc _xAl _yGa _{1 x y}N alloys lattice-matched to GaN. Semiconductor Science and Technology. 2012 Oct;27(10). 105014. https://doi.org/10.1088/0268-1242/27/10/105014

Shimada, Kazuhiro ; Takouda, Masahiro ; Hashiguchi, Yuuki ; Chichibu, Shigefusa F. ; Hata, Masahiro ; Sazawa, Hiroyuki ; Takada, Tomoyuki ; Sota, Takayuki. / First-principles study of spontaneous polarization and band gap bowing in Sc _xAl _yGa _{1 x y}N alloys lattice-matched to GaN. In: Semiconductor Science and Technology. 2012 ; Vol. 27, No. 10.

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abstract = "First-principles calculations are carried out to estimate the spontaneous polarization and the band gap bowing in the Sc xAl yGa 1 x yN alloys lattice-matched to GaN based on the density functional theory together with a pseudopotential plane-wave method. The results indicate nonlinear behavior of the spontaneous polarization and the band gap energies in the Sc xAl yGa 1 x yN alloys similar to that in Y xAl yGa 1 x yN (Shimada et al 2011 J. Appl. Phys. 110 074114). The band gap energies and the magnitude of the spontaneous polarization of Sc xAl yGa 1 x yN is larger than that of Y xAl yGa 1 x yN in a wide range of the mole fraction of Ga. We find that the atomic configuration of Sc affects the magnitude of the polarization in Sc xAl yGa 1 x yN. Another finding is the apparent deviation from Vegard's law of the lattice constants of the Sc xAl yGa 1 x yN alloys lattice-matched to GaN.",

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AU - Chichibu, Shigefusa F.

AU - Hata, Masahiro

AU - Sazawa, Hiroyuki

AU - Takada, Tomoyuki

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N2 - First-principles calculations are carried out to estimate the spontaneous polarization and the band gap bowing in the Sc xAl yGa 1 x yN alloys lattice-matched to GaN based on the density functional theory together with a pseudopotential plane-wave method. The results indicate nonlinear behavior of the spontaneous polarization and the band gap energies in the Sc xAl yGa 1 x yN alloys similar to that in Y xAl yGa 1 x yN (Shimada et al 2011 J. Appl. Phys. 110 074114). The band gap energies and the magnitude of the spontaneous polarization of Sc xAl yGa 1 x yN is larger than that of Y xAl yGa 1 x yN in a wide range of the mole fraction of Ga. We find that the atomic configuration of Sc affects the magnitude of the polarization in Sc xAl yGa 1 x yN. Another finding is the apparent deviation from Vegard's law of the lattice constants of the Sc xAl yGa 1 x yN alloys lattice-matched to GaN.

AB - First-principles calculations are carried out to estimate the spontaneous polarization and the band gap bowing in the Sc xAl yGa 1 x yN alloys lattice-matched to GaN based on the density functional theory together with a pseudopotential plane-wave method. The results indicate nonlinear behavior of the spontaneous polarization and the band gap energies in the Sc xAl yGa 1 x yN alloys similar to that in Y xAl yGa 1 x yN (Shimada et al 2011 J. Appl. Phys. 110 074114). The band gap energies and the magnitude of the spontaneous polarization of Sc xAl yGa 1 x yN is larger than that of Y xAl yGa 1 x yN in a wide range of the mole fraction of Ga. We find that the atomic configuration of Sc affects the magnitude of the polarization in Sc xAl yGa 1 x yN. Another finding is the apparent deviation from Vegard's law of the lattice constants of the Sc xAl yGa 1 x yN alloys lattice-matched to GaN.

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10.1088/0268-1242/27/10/105014