SELF-INTERACTION CORRECTION OF LOCALIZED BANDS WITHIN THE LMTO-ASA BAND-STRUCTURE METHOD

被引：23

作者：

SZOTEK, Z ^{[1
]}

TEMMERMAN, WM ^{[1
]}

WINTER, H ^{[1
]}

机构：

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

来源：

PHYSICA B-CONDENSED MATTER | 1991年 / 172卷 / 1-2期

关键词：

D O I：

10.1016/0921-4526(91)90411-7

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We apply the self-interaction correction expressed in terms of well localized Wannier functions, implemented within the linear-muffin-tin-orbitals atomic-sphere-approximation band structure method, to the 4f states in the metal praseodymium. As a consequence the occupied 4f states are pulled below the bottom of the conduction band, whilst the unoccupied 4f states appear about 50 mRy above the Fermi energy.

引用

页码：19 / 25

页数：7

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