MgB2状态方程的第一原理计算
MgB2상태방정적제일원리계산
Equations of state of MgB2 from first-principles calculations
  • 万方数据
    原子与分子物理学报 원자여분자물이학보
    CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
    2005年 2期 371-374 ,共4页

    郭华忠%程艳%赫彦军%邓烨

    곽화충%정염%혁언군%산엽

    状态方程%局域密度近似%MgB2 狀態方程%跼域密度近似%MgB2
    상태방정%국역밀도근사%MgB2
    Equations of state%Local density approximation%MgB2
    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.
    이용기우국역밀도근사광가하적제일원리평면파방법, 결합HGH형상대론분석안세, 대MgB2적정격삼수화상태방정진행료계산,소득결과여실험치급기타이론득도적계산치상부합.
    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 MgB2. Our calculations are consistent with experiment and other theoretical results.
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