ELECTRIC-FIELD GRADIENTS IN DILUTE CU ALLOYS - THE ROLE OF THE CU-D-ELECTRONS

被引：25

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 USA

来源：

PHYSICAL REVIEW B | 1990年 / 42卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.42.9336

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electric-field gradients induced by 3d and 4sp impurities on neighboring Cu atoms are calculated with use of local-density-functional theory and a recently developed full-potential Greens-function method. We find that the dominant contribution arises from the Cu d electrons, in particular from unoccupied antibonding d states on the Cu sites formed by hybridization with the impurity states. All previous calculations, strongly relying on jellium models, completely fail to describe this effect. © 1990 The American Physical Society.

引用

页码：9336 / 9339

页数：4

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