TY - GEN
T1 - Development of interatomic potential of group IV alloy semiconductors for lattice dynamics simulation
AU - Tomita, M.
AU - Ogura, A.
AU - Watanabe, T.
N1 - Funding Information:
This study was partially supported by the Japan Science and Technology Agency's (JST) CREST program "Development of Silicon-Based Thermoelectric Device Utilizing Computational Phononics" and the Japan Society for the Promotion of Science through a Grant-in-Aid for Scientific Research B (15H03979) and JSPS Fellows (15J07583).
PY - 2016
Y1 - 2016
N2 - 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.
AB - 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.
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U2 - 10.1149/07508.0785ecst
DO - 10.1149/07508.0785ecst
M3 - Conference contribution
AN - SCOPUS:84991706350
T3 - ECS Transactions
SP - 785
EP - 794
BT - SiGe, Ge, and Related Materials
A2 - Murota, J.
A2 - Tillack, B.
A2 - Caymax, M.
A2 - Masini, G.
A2 - Harame, D. L.
A2 - Miyazaki, S.
PB - Electrochemical Society Inc.
T2 - Symposium on SiGe, Ge, and Related Materials: Materials, Processing, and Devices 7 - PRiME 2016/230th ECS Meeting
Y2 - 2 October 2016 through 7 October 2016
ER -