AB-INITIO OPTIMIZED PSEUDOPOTENTIAL CALCULATIONS OF MAGNETIC SYSTEMS

被引：20
|
作者：
SASAKI, T
RAPPE, AM
LOUIE, SG
机构：
[1] LAWRENCE BERKELEY LAB,DIV SCI MAT,BERKELEY,CA 94720
[2] NATL RES INST MET,TSUKUBA,IBARAKI 305,JAPAN
[3] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104
[4] UNIV PENN,RES STRUCT MATTER LAB,PHILADELPHIA,PA 19104
来源：
PHYSICAL REVIEW B | 1995年 / 52卷 / 17期
关键词：
D O I：
10.1103/PhysRevB.52.12760
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural and magnetic properties of ferromagnetic iron and nickel are computed using a plane-wave basis set and the optimized pseudopotentials to study the effectiveness of these methods for magnetic systems within the local-spin-density approximation. Although the pseudo wave functions deviate significantly from the all-electron wave functions in the core region, the calculated structural and magnetic properties are in excellent agreement with results obtained from all-electron calculations. The present results thus show that it is possible to apply the optimized pseudopotentials to magnetic systems using the convenient formalism of plane-wave basis sets.
引用
收藏
页码：12760 / 12765
页数：6
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