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

*この研究の対応する著者

研究成果: Article査読

3 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号105014
ジャーナルSemiconductor Science and Technology
27
10
DOI
出版ステータスPublished - 2012 10 1

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学
  • 電子工学および電気工学
  • 材料化学

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「First-principles study of spontaneous polarization and band gap bowing in Sc <sub>x</sub>Al <sub>y</sub>Ga <sub>1 x y</sub>N alloys lattice-matched to GaN」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

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