原子与分子物理学报2005，Vol.22Issue(3)：405-409,5.
MgO声子散射曲线和热力学特性的第一原理研究
Phonon dispersion curves and thermodynamic properties of MgO from first-principles calculations
摘要
Abstract
The ab initio field theory is employed to calculate the phonon dispersion curves and thermodynamic properties of MgO using the local density approximation and the Troullier-Martins type of pseudopotential. The calculated results are compared with experimental data where available, it is shown that theoretical values are in good agreement with experimental data.关键词
声子散射曲线/热力学特性/第一原理Key words
Phonon dispersion curve/Thermodynamic property/First-principles分类
数理科学引用本文复制引用
刘子江,唐钰,祁建宏,王志林,杨向东..MgO声子散射曲线和热力学特性的第一原理研究[J].原子与分子物理学报,2005,22(3):405-409,5.基金项目
Project supported by the National Natural Science Foundation of China under Grant (10274055) and the Scientific Research Foundation of Education Bureau of Gansu Province of China under Grant (0410-01) （10274055）
