摘要
我们用完整潜力的线性化的松饼听在高压力下面调查了 MgB_2 的结构、有弹性的性质轨道(FP-LMTO ) 在密度的框架在概括坡度近似修正(GGA ) 以内策划功能的理论。规范的体积的 Thecalculated 压力依赖在对试验性的结果的优秀同意。同时，有弹性的常数和声学的 anisotropy 作为应用压力的功能被介绍。通过伪泛音 Debye 模型，我们也调查 MgB_2 的热力学的性质。
We have investigated the structural and elastic properties of MgB2 under high pressures using the full- potential linearized muffin-tin orbital （FP-LMTO） scheme within the generalized gradient approximation correction （GGA） in the frame of density functional theory. The calculated pressure dependence of the normalized volume is in excellent agreement with the experimental results. At the same time the elastic constants and acoustic anisotropy as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also investigate the thermodynamic properties of MgB2.
基金
The project supported by National Natural Science Foundation of China under Grant No. 60436010 and the Scientific Research Foundation for Returned 0verseas Chinese Scholars of the Ministry of Education under Grant No. 2004176-6-4
关键词
理论计算
高压
弹性常量
热力学特性
MGB2
elastic constants, thermodynamic properties, full-potential linearized muffin-tin orbital, MgB2
