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

被引：205

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

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