CORRECTED ATOMIC LIMIT IN THE LOCAL-DENSITY APPROXIMATION AND THE ELECTRONIC-STRUCTURE OF D-IMPURITIES IN RB

被引：715

作者：

SOLOVYEV, IV ^{[1
]}

DEDERICHS, PH ^{[1
]}

ANISIMOV, VI ^{[1
]}

机构：

[1] EKATERINBURG MET PHYS INST, SVERDLOVSK, RUSSIA

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.50.16861

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We propose an energy functional for localized electron systems that corresponds to the constrained-local-density approximation (LDA) but includes some corrections for spin and orbital polarization to take Hund's first and second rules into account. The discontinuity of the one-electron potential known for an exact density functional can be easily incorporated in LDA in the scope of our formalism. Applications of the method to the electronic structure and configurational stability of d impurities in Rb are presented. © 1994 The American Physical Society.

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页码：16861 / 16871

页数：11

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