摘要
利用从头算场论结合局域密度近似和Troullier-Martins赝势,计算了MgO的声子散射曲线和热力学特性。计算结果和所有的有效实验值进行了比较,发现理论计算结果和实验结果吻合的很好。
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.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2005年第3期405-409,共5页
Journal of Atomic and Molecular Physics
基金
Project supported by the National Natural Science Foundation of China under Grant (10274055) and the ScientificResearch Foundation of Education Bureau of Gansu Province of China under Grant (0410 -01).
关键词
声子散射曲线
热力学特性
第一原理
Phonon dispersion curve
Thermodynamic property
First-principles
