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中国物理学会期刊

Nb(C1-x□x)基态性质的LMTO-ASA超元胞计算

CSTR: 32037.14.aps.42.1974

A SUPERCELL LMTO-ASA CALCULATION OF GROUND-STATE PROPERTIES OF Nb(C1-x□x)

CSTR: 32037.14.aps.42.1974
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  • 用LDF-LMTO-ASA超元胞法,以四倍于元胞的超元胞,以Nb4C4□0,Nb4C3□1,Nb4C2□2Nb4C1□3Nb4C0□4为五种“样本”,结合任意组分x的伯努利分布,计

     

    The ground-state properties of Nb(C1-x□x) have been calculated by using a LDF-LM-TO-ASA supercell method. The calculation was performed by quadruple unit-cell such as Nb4C3□0, Nb4C3□1, Nb4C2□2 ,Nb4C1□3 and Nb4C0□4. The equilibrium lattice constant a(x) , bulkmoduli B(x), Debye temperatures θD(x) and heat of formation h (x) obtained from LM-TO calculation were combined with Bernoull's distribution. These results are in agreement with experimental data.

     

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