TY - JOUR
T1 - First-principles study of spontaneous polarization and band gap bowing in Sc xAl yGa 1 x yN alloys lattice-matched to GaN
AU - Shimada, Kazuhiro
AU - Takouda, Masahiro
AU - Hashiguchi, Yuuki
AU - Chichibu, Shigefusa F.
AU - Hata, Masahiro
AU - Sazawa, Hiroyuki
AU - Takada, Tomoyuki
AU - Sota, Takayuki
PY - 2012/10/1
Y1 - 2012/10/1
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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U2 - 10.1088/0268-1242/27/10/105014
DO - 10.1088/0268-1242/27/10/105014
M3 - Article
AN - SCOPUS:84866312943
VL - 27
JO - Semiconductor Science and Technology
JF - Semiconductor Science and Technology
SN - 0268-1242
IS - 10
M1 - 105014
ER -