Screened real-space study of the magnetic properties of Ni

被引：8

作者：

Petit, L ^{[1
]}

Beiden, SV

Temmerman, WM

Szotek, Z

Stocks, GM

Gehring, GA

机构：

[1] Univ Sheffield, Dept Phys, Sheffield S3 7RH, S Yorkshire, England

[2] SERC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

[3] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA

来源：

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1998年 / 78卷 / 5-6期

关键词：

D O I：

10.1080/13642819808206744

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have implemented screening in the fully relativistic spin-polarized version of the real-space Korringa-Kohn-Rostoker (KKR) band-structure method. Exploiting the resulting sparsity of the KKR matrix, we were able to accelerate the matrix inversions considerably. The factors determining the convergence of the method as a function of atoms in the cluster are discussed, and we show results obtained for the magnetic and orbital moment of elemental Ni.

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页码：449 / 456

页数：8

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