Vacancy formation energies in FCC metals: non-local effect beyond the LSDA

被引：15

作者：

Asato, M

Hoshino, T ^{[1
]}

Asada, T

Zeller, R

Dederichs, PH

机构：

[1] Shizuoka Univ, Fac Engn, Dept Appl Phys, Hamamatsu, Shizuoka 432, Japan

[2] KFA Julich, Forschungszentrum, Inst Festkorperforsch, D-52545 Julich, Germany

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 1998年 / 177卷

关键词：

band calculation; local spin-density approximation; defects; generalized gradient approximation;

D O I：

10.1016/S0304-8853(97)00551-9

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The non-local effect (NLE) beyond the local-spin-density approximation (LSDA) for vacancy formation energies in Al, Cu, and Ni is examined using the generalized-gradient approximation of Perdew and Wang. The calculations are based on the full-potential Korringa-Kohn-Rostoker Green's-function method. The NLE reduces the vacancy formation energies obtained by the LSDA and leads to nice agreement with the experimental values. The lattice parameter dependence for vacancy formation energies is discussed. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：1403 / 1404

页数：2

共 12 条

[1] GROUND-STATE PROPERTIES OF 3RD-ROW ELEMENTS WITH NONLOCAL DENSITY FUNCTIONALS [J].

BAGNO, P ;

JEPSEN, O ;

GUNNARSSON, O .

PHYSICAL REVIEW B, 1989, 40 (03) :1997-2000

[2]

Boer F.R., 1988, Cohesion in Metals

[3] TOTAL-ENERGY CALCULATIONS FOR POINT-DEFECTS IN METALS [J].

DEDERICHS, PH ;

HOSHINO, T ;

DRITTLER, B ;

ABRAHAM, K ;

ZELLER, R .

PHYSICA B, 1991, 172 (1-2) :203-209

[4]

EHRHART P, 1995, LANDOLTBORNSTEIN, V3, P125

[5] Interaction energies of point defects in metals: Non-local effect beyond the LSDA [J].

Hoshino, T ;

Zeller, R ;

Dederichs, PH ;

Asada, T .

PHYSICA B-CONDENSED MATTER, 1997, 237 :361-362

[6] VACANCY FORMATION ENERGY MEASUREMENTS IN SINGLE-CRYSTAL ALUMINUM USING A VARIABLE-ENERGY POSITRON BEAM [J].

LYNN, KG ;

SCHULTZ, PJ .

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 1985, 37 (01) :31-36

[7] FULL-POTENTIAL CALCULATIONS USING THE GENERALIZED GRADIENT APPROXIMATION - STRUCTURAL-PROPERTIES OF TRANSITION-METALS [J].

OZOLINS, V ;

KORLING, M .

PHYSICAL REVIEW B, 1993, 48 (24) :18304-18307

[8]

Perdew J.P., 1991, Electronic Structures of Solids '91

[9] INVESTIGATION OF THERMAL-EQUILIBRIUM VACANCIES IN METALS BY POSITRON-ANNIHILATION [J].

SCHAEFER, HE .

PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, 1987, 102 (01) :47-65

[10] MEASUREMENT OF EQUILIBRIUM CONCENTRATIONS OF VACANCIES IN COPPER [J].

SIMMONS, RO ;

BALLUFFI, RW .

PHYSICAL REVIEW, 1963, 129 (04) :1533-&

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