BAND-STRUCTURE METHOD FOR 4F ELECTRONS IN ELEMENTAL PR METAL

被引：70

作者：

TEMMERMAN, WM ^{[1
]}

SZOTEK, Z ^{[1
]}

WINTER, H ^{[1
]}

机构：

[1] KERNFORSCHUNGSZENTRUM KARLSRUHE GMBH,INST NUKL FESTKORPERPHYS,W-7500 KARLSRUHE 1,GERMANY

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.47.1184

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We implement the self-interaction correction to the local-density approximation (LDA) for elemental double hexagonal-close-packed (dhcp) Pr metal. We find that the occupied f bands are split by approximately 10 eV from the unoccupied ones. The occupied f bands occur well below the bottom of the conduction band, while the unoccupied f bands strongly hybridize with the conduction s, p, and d bands, creating flat d bands at the Fermi level. The on-site Coulomb energy for the localized electrons, U(ff), is about 12 eV, and the Fermi surface consists of four sheets of predominantly d character, in agreement with de Haas-van Alphen experiment. We estimate mass enhancement lambda to be 1.6, in contrast to a frozen-core LDA value of 4.5.

引用

页码：1184 / 1189

页数：6

共 14 条

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