Exchange interactions in NiO and at the NiO(100) surface -: art. no. 064434

被引:79
作者
Ködderitzsch, D
Hergert, W
Temmerman, WM
Szotek, Z
Ernst, A
Winter, H
机构
[1] Univ Halle Wittenberg, Fachbereich Phys, D-06099 Halle An Der Saale, Germany
[2] SERC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England
[3] Max Planck Inst Mikrostrukturphys, D-06120 Halle An Der Saale, Germany
[4] Forschungszentrum Karlsruhe, INFP, D-76021 Karlsruhe, Germany
关键词
D O I
10.1103/PhysRevB.66.064434
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electronic and magnetic structure of bulk NiO and the NiO(100) surface is calculated using density-functional theory (DFT) in the local-spin-density (LSD) approximation including self-interaction corrections. We calculate the exchange coupling constants in bulk NiO and at the NiO(100) surface and show that in the case of bulk they agree better with experiment than the standard DFT calculations in the LSD approximation. We develop a model for the exchange interactions at the NiO(100) surface and discuss how they change from the surface to bulk.
引用
收藏
页码:644341 / 644349
页数:9
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