VACANCY FORMATION ENERGIES OF FCC TRANSITION-METALS CALCULATED BY A FULL POTENTIAL GREEN-FUNCTION METHOD

被引：62

作者：

DRITTLER, B ^{[1
]}

WEINERT, M ^{[1
]}

ZELLER, R ^{[1
]}

DEDERICHS, PH ^{[1
]}

机构：

[1] BROOKHAVEN NATL LAB,DEPT PHYS,UPTON,NY 11973

来源：

SOLID STATE COMMUNICATIONS | 1991年 / 79卷 / 01期

关键词：

D O I：

10.1016/0038-1098(91)90474-A

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present calculations for the vacancy formation energies of some 3d and 4d fcc and hcp transition metals using local density functional theory. We have developed a full potential extension of the KKR-Green's function method and show how reliable total energies can be calculated. For Cu and Ag our calculated vacancy formation energies are within 0.1 eV in agreement with experiments. For the other metals the agreement is reasonable in view of the greater experimental uncertainties.

引用

页码：31 / 35

页数：5

共 30 条

[1]

ABRAHAM K, 1989, THESIS

[2] MUFFIN-TIN ORBITALS AND MOLECULAR CALCULATIONS - GENERAL FORMALISM [J].