A SUPERCELL LMTO-ASA CALCULATION OF GROUND-STATE PROPERTIES OF Nb(C_(1-x)□_x)
- 物理技术－已发表论文 
【中文摘要】 用LDF-LMTO-ASA超元胞法,以四倍于元胞的超元胞,以Nb_4C_4□_0,Nb_4C_3□_1,Nb_4C_2□_2Nb_4C_1□_3Nb_4C_0□_4为五种“样本”,结合任意组分x的伯努利分布,计算NbC_(1-x)的晶格常数a(x)、体模量B(x)、德拜温度θ_D(x)以及生成热(heat of for mation)△h(x)随x的变化,计算结果与实验数据相符。 【英文摘要】 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.