Nb(C1-x□x)基态性质的LMTO-ASA超元胞计算

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 关键词：

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

The ground-state properties of Nb(C_1-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 θ_D(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.