Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn) |
| |
Authors: | Xudong Zhang Shanyu Quan Caihong Ying Zhijie Li |
| |
Affiliation: | aSchool of Science, Shenyang University of Technology, Shenyang 110870, China |
| |
Abstract: | First-principles calculations, which is based on the plane-wave pseudopotential approach to the density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical, and thermodynamic properties of SiC, GeC, and SnC. The results of ground state parameters, phase transition pressure and phonon dispersion are compared and agree well with the experimental and theoretical data in the previous literature. The obtained phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy, and phonon free energy of SiC, GeC, and SnC in B3 phase. |
| |
Keywords: | A. Semiconductors D. Lattice dynamics D. Thermodynamics properties |
本文献已被 ScienceDirect 等数据库收录! |
|