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

    Research output: Contribution to journalArticle

    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 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.

    Original languageEnglish
    Article number105014
    JournalSemiconductor Science and Technology
    Volume27
    Issue number10
    DOIs
    Publication statusPublished - 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

    First-principles study of spontaneous polarization and band gap bowing in Sc xAl yGa 1 x yN 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 journalArticle

    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 yN 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 - Shimada, Kazuhiro

    AU - Takouda, Masahiro

    AU - Hashiguchi, Yuuki

    AU - Chichibu, Shigefusa F.

    AU - Hata, Masahiro

    AU - Sazawa, Hiroyuki

    AU - Takada, Tomoyuki

    AU - Sota, Takayuki

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    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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