摘要
利用基于局域密度近似框架下的第一原理平面波方法,结合HGH型相对论分析赝势,对MgB2的晶格参数和状态方程进行了计算,所得结果与实验值及其他理论得到的计算值相符合。
A first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of local density approximation is performed to calculate the lattice parameters and the equations of state (EOS) of superconducting MgB_2. Our calculations are consistent with experiment and other theoretical results.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2005年第2期371-374,共4页
Journal of Atomic and Molecular Physics
基金
ResearchsupportedbytheNationalNaturalScienceFoundationofChinaunderGrant(No 60 43 60 10 )
andbytheScientificResearchFoundationfortheReturnedOverseasChineseScholars
StateEducationMinistryunderGrant(No 2 0 0 4176-6-4 )
关键词
状态方程
局域密度近似
MGB2
Equations of state
Local density approximation
MgB_2
