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

共 22 条

[1] LINEAR METHODS IN BAND THEORY
ANDERSEN, OK
[J]. PHYSICAL REVIEW B, 1975, 12 (08): : 3060 - 3083
[2] ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPOUNDS - GROUND-STATE PROPERTIES OF THE 3D-MONOXIDES IN THE ATOMIC SPHERE APPROXIMATION
ANDERSEN, OK
SKRIVER, HL
NOHL, H
JOHANSSON, B
[J]. PURE AND APPLIED CHEMISTRY, 1980, 52 (01) : 93 - 118
[3] ORTHOGONAL ORBITALS AND GENERALIZED WANNIER FUNCTIONS
CLOIZEAUX, JD
[J]. PHYSICAL REVIEW, 1963, 129 (02): : 554 - &
[4] DESCLOIZEAUX J, 1964, PHYS REV, V135, pA685
[5] DESCLOIZEAUX J, 1964, PHYS REV, V135, pA698
[6] GSCHNEIDER KA, 1987, HDB PHYSICS CHEM RAR, V10
[7] SELF-INTERACTION CORRECTION FOR ENERGY-BAND CALCULATIONS - APPLICATION TO LICL
HEATON, RA
HARRISON, JG
LIN, CC
[J]. SOLID STATE COMMUNICATIONS, 1982, 41 (11) : 827 - 829
[8] SELF-INTERACTION CORRECTION FOR DENSITY-FUNCTIONAL THEORY OF ELECTRONIC-ENERGY BANDS OF SOLIDS
HEATON, RA
HARRISON, JG
LIN, CC
[J]. PHYSICAL REVIEW B, 1983, 28 (10) : 5992 - 6007
[9] THE DENSITY FUNCTIONAL FORMALISM, ITS APPLICATIONS AND PROSPECTS
JONES, RO
GUNNARSSON, O
[J]. REVIEWS OF MODERN PHYSICS, 1989, 61 (03) : 689 - 746
[10] ENHANCEMENTS AND FERMI SURFACES OF RARE-EARTH HEXABORIDES
LANGFORD, HD
TEMMERMAN, WM
GEHRING, GA
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (03) : 559 - 575

← 1 2 3 →