Nb(C_(1-x)□_x)基态性质的LMTO-ASA超元胞计算  

A SUPERCELL LMTO-ASA CALCULATION OF GROUND-STATE PROPERTIES OF Nb(C_(1-x)□_x)

作　　者：李俊达[1] 沈耀文[1] 黄美纯[1] 

机构地区：[1]厦门大学物理系,厦门361005

出　　处：《物理学报》1993年第12期1974-1978,共5页Acta Physica Sinica

基　　金：国家自然科学基金

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。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.

关 键 词：过渡元素 锯 碳化物 基态 超元胞 

分 类 号：O482[理学—固体物理]