Lattice dynamical, dielectric, and thermodynamic properties of beta-Ga2O3 are investigated by first principles. The calculated phonon frequencies for the Raman- active and the infrared- active modes are assigned. The phonon dispersion curves along high symmetry lines in the Brillouin zone and the phonon density of states are also calculated. The electronic and static dielectric tensors are calculated. The calculated static dielectric constants are much larger than the electronic constants, showing the rather strong ionic contributions to static dielectric constants. These calculated results are in a good agreement with available experimental values. The thermodynamic functions are calculated by using the phonon density of states. (C) 2007 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据