GROUND-STATE PROPERTIES OF COSI2 DETERMINED BY A TOTAL-ENERGY PSEUDOPOTENTIAL METHOD

被引：38

作者：

MILMAN, V ^{[1
]}

LEE, MH ^{[1
]}

PAYNE, MC ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,DEPT PHYS,CAMBRIDGE CB3 0HE,ENGLAND

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.49.16300

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We calculate the lattice properties and electronic structure of cobalt disilicide using an ab initio total-energy method with optimized pseudopotentials. Special attention is paid to the development of a soft robust pseudopotential for the 3d element Co. The calculated band structure of CoSi2 agrees well with the results of all-electron studies and the equilibrium lattice constant, bulk modulus, and zone-center phonon frequencies obtained are in good agreement with experimental data.

引用

页码：16300 / 16308

页数：9

共 45 条

[1] ELASTIC AND THERMAL-PROPERTIES OF MESOTAXIAL COSI2 LAYERS ON SI [J].