APPLICATION OF THE SELF-INTERACTION CORRECTION TO TRANSITION-METAL OXIDES

被引：206

作者：

SZOTEK, Z ^{[1
]}

TEMMERMAN, WM ^{[1
]}

WINTER, H ^{[1
]}

机构：

[1] KERNFORSCHUNGSZENTRUM KARLSRUHE GMBH,W-7500 KARLSRUHE 1,GERMANY

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.47.4029

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have implemented the self-interaction-corrected local-spin-density approximation within the standard linear-muffin-tin-orbital-atomic-sphere-approximation band-structure method making use of a unified Hamiltonian concept. We have used this ab initio band-structure scheme to study the electronic structure of MnO, FeO, CoO, NiO, and CuO. We find them to be wide-gap insulators, where the top of the valence band, of predominantly oxygen p character, shows a substantial hybridization with the metal d states.

引用

页码：4029 / 4032

页数：4

共 20 条

[1]

ALPERIN HA, 1962, J PHYS SOC JAPAN SB3, V17, P12

[2] LINEAR METHODS IN BAND THEORY [J].

ANDERSEN, OK .

PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083

[3] MAGNETIC-ORDERING AND EXCHANGE EFFECTS IN THE ANTI-FERROMAGNETIC SOLID-SOLUTIONS MNXNI1-XO [J].

CHEETHAM, AK ;

HOPE, DAO .

PHYSICAL REVIEW B, 1983, 27 (11) :6964-6967

[4] COVALENCY PARAMETERS IN MNO ALPHA-MNS AND NIO [J].

FENDER, BEF ;

JACOBSON, AJ ;

WEDGWOOD, FA .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (03) :990-&

[5] MULTIELECTRON SATELLITES AND SPIN POLARIZATION IN PHOTOEMISSION FROM NI COMPOUNDS [J].

FUJIMORI, A ;

MINAMI, F ;

SUGANO, S .

PHYSICAL REVIEW B, 1984, 29 (09) :5225-5227

[6] VALENCE-BAND PHOTOEMISSION AND OPTICAL-ABSORPTION IN NICKEL COMPOUNDS [J].

FUJIMORI, A ;

MINAMI, F .

PHYSICAL REVIEW B, 1984, 30 (02) :957-971

[7] SELF-INTERACTION CORRECTION FOR DENSITY-FUNCTIONAL THEORY OF ELECTRONIC-ENERGY BANDS OF SOLIDS [J].

HEATON, RA ;

HARRISON, JG ;

LIN, CC .

PHYSICAL REVIEW B, 1983, 28 (10) :5992-6007

[8] THE DENSITY FUNCTIONAL FORMALISM, ITS APPLICATIONS AND PROSPECTS [J].

JONES, RO ;

GUNNARSSON, O .

REVIEWS OF MODERN PHYSICS, 1989, 61 (03) :689-746

[9] ELECTRONIC-STRUCTURE OF 3D TRANSITION-METAL MONOXIDES .1. ENERGY-BAND RESULTS [J].

MATTHEISS, LF .

PHYSICAL REVIEW B-SOLID STATE, 1972, 5 (02) :290-+

[10] LOCALIZED AND CANONICAL ATOMIC ORBITALS IN SELF-INTERACTION CORRECTED LOCAL DENSITY FUNCTIONAL APPROXIMATION [J].

PEDERSON, MR ;

LIN, CC .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (03) :1807-1817

← 1 2 →