Development of interatomic potential of group IV alloy semiconductors for lattice dynamics simulation

研究成果: Conference contribution

2 引用 (Scopus)

抜粋

We have newly developed the interatomic potential of Si, Ge or Ge, Sn mixed systems to reproduce the lattice constant, phonon frequency, and phonon dispersion relations in the bulk pure group IV crystal and group IV alloys by molecular dynamics (MD) simulation. The phonon dispersion relation is derived from the dynamical structure factor which is calculated by the space-time Fourier transform of atomic trajectories in MD simulation. The newly designed potential parameter set reproduces the experimental data of lattice constant and phonon frequency in Si, Ge, Sn, and SiGe. Furthermore, the Sn concentration dependence of the phonon frequency, which are not yet clarified, is calculated with three type assumptions of lattice constant in GeSn alloy. This work enables us to predict the elastic and phonon related properties of bulk group IV alloys.

元の言語English
ホスト出版物のタイトルSiGe, Ge, and Related Materials
ホスト出版物のサブタイトルMaterials, Processing, and Devices 7
出版者Electrochemical Society Inc.
ページ785-794
ページ数10
75
エディション8
ISBN(電子版)9781607685395
DOI
出版物ステータスPublished - 2016 1 1
イベントSymposium on SiGe, Ge, and Related Materials: Materials, Processing, and Devices 7 - PRiME 2016/230th ECS Meeting - Honolulu, United States
継続期間: 2016 10 22016 10 7

Other

OtherSymposium on SiGe, Ge, and Related Materials: Materials, Processing, and Devices 7 - PRiME 2016/230th ECS Meeting
United States
Honolulu
期間16/10/216/10/7

    フィンガープリント

ASJC Scopus subject areas

  • Engineering(all)

これを引用

Tomita, M., Ogura, A., & Watanabe, T. (2016). Development of interatomic potential of group IV alloy semiconductors for lattice dynamics simulation. : SiGe, Ge, and Related Materials: Materials, Processing, and Devices 7 (8 版, 巻 75, pp. 785-794). Electrochemical Society Inc.. https://doi.org/10.1149/07508.0785ecst