Charge transfer effects and photoemission in transition metal oxides

被引:27
作者
Bagus, PS
Freund, HJ
Minerva, T
Pacchioni, G
Parmigiani, F
机构
[1] UNIV MILAN,DIPARTIMENTO CHIM INORGAN,I-20133 MILAN,ITALY
[2] CISE SPA,I-20134 MILAN,ITALY
关键词
D O I
10.1016/0009-2614(96)00070-X
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 role of charge transfer effects in the X-ray photoelectron spectra of oxides has been studied using a newly developed ab initio model Hamiltonian description for MnO and NiO. The reason that these effects are a minor perturbation for MnO while they are extremely important for NiO is identified as an atomic property of the transition metal cations. This property is the energetic advantage of adding a d electron to the cations which increases rapidly for heavier metal atoms.
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页码:90 / 94
页数:5
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