Comparison of the superexchange interaction in NiO and in a NiO[100] surface

被引：43

作者：

deGraaf, C ^{[1
]}

Broer, R ^{[1
]}

Nieuwpoort, WC ^{[1
]}

机构：

[1] UNIV GRONINGEN,PHYS CHEM LAB,NL-9747 AG GRONINGEN,NETHERLANDS

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 271卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(97)00457-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The superexchange interaction, parameterized by J, of bulk NiO and the NiO[100] surface was investigated using ab initio quantum chemical techniques. J is influenced by two opposing mechanisms; the reduced Madelung potential at the surface leads to a small increase, whereas the change in the nickel coordination from six to five oxygens gives a larger decrease. As a result J at the [100] surface is predicted to decrease by about 20% with respect to the bulk. This contradicts another recent prediction to the effect that J should increase by about 50%. Experimental data are not yet available.

引用

页码：372 / 376

页数：5

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