Screened full-potential KKR calculations for transition metals, based on the generalized-gradient approximation

被引：8

作者：

Hoshino, T. ^{[1
]}

Asato, M.

Nakamura, T.

Zeller, R.

Dederichs, P. H.

机构：

[1] Shizuoka Univ, Fac Engn, Dept Appl Phys, Hamamatsu, Shizuoka 4328561, Japan

[2] Tokyo Metropolitan Coll Technol, Dept Gen Educ, Shinagawa Ku, Tokyo 1400011, Japan

[3] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2004年 / 272卷

关键词：

density-functional theory; PW91-GGA; screened full-potential KKR Green's function method; transition metals;

D O I：

10.1016/j.jmmm.2003.11.165

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The screened full-potential Korringa-Kohn-Rostoker (SFPKKR) band-structure calculation method, developed by the Julich group, may be one of the most efficient methods for the study of structural, electronic, and magnetic properties of large systems. We show the accuracy of the SFPKKR method combined with the generalized-gradient approximation of density-functional theory. The present calculations reproduce the ground-state structure of Fe as well as the sequence of crystal structures through the 4d transition metal series (HCP-BCC-HCP-FCC). (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：E229 / E230

页数：2

共 8 条

[1] Full-potential KKR calculations for metals and semiconductors [J].

Asato, M ;

Settels, A ;

Hoshino, T ;

Asada, T ;

Blügel, S ;

Zeller, R ;

Dederichs, PH .

PHYSICAL REVIEW B, 1999, 60 (08) :5202-5210

[2]

DEDERICHS PH, 1992, MATER RES SOC SYMP P, V253, P185, DOI 10.1557/PROC-253-185

[3] Full-potential KKR calculations for point defect energies in metals, based on the generalized-gradient approximation: I. Vacancy formation energies in fcc and bcc metals [J].

Hoshino, T ;

Mizuno, T ;

Asato, M ;

Fukushima, H .

MATERIALS TRANSACTIONS, 2001, 42 (11) :2206-2215

[4]

HOSHINO T, 2001, J MAGN MAGN MATER, V226, P390

[5]

Perdew J.P., 1992, PHYS REV B, V46

[6]

Perdew J. P, 1991, ELECT STRUCTURE SOLI, V17, P11

[7] IRON AT HIGH-PRESSURE - LINEARIZED-AUGMENTED-PLANE-WAVE COMPUTATIONS IN THE GENERALIZED-GRADIENT APPROXIMATION [J].

STIXRUDE, L ;

COHEN, RE ;

SINGH, DJ .

PHYSICAL REVIEW B, 1994, 50 (09) :6442-6445

[8] Evaluation of the screened Korringa-Kohn-Rostoker method for accurate and large-scale electronic-structure calculations [J].

Zeller, R .

PHYSICAL REVIEW B, 1997, 55 (15) :9400-9408

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