Valence electron distribution in La2Li1/2Cu1/2O4, Nd2Li1/2Ni1/2O4, and La2Li1/2Co1/2O4

被引：47

作者：

Hu, Z

Mazumdar, C

Kaindl, G

de Groot, FMF

Warda, SA

Reinen, D

机构：

[1] Free Univ Berlin, Inst Expt Phys, D-14195 Berlin, Germany

[2] Univ Groningen, NL-9747 AG Groningen, Netherlands

[3] Univ Marburg, Fachbereich Chem, D-35032 Marburg, Germany

[4] Univ Marburg, Zentrum Mat Wissensch, D-35032 Marburg, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 297卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(98)01135-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 distribution of valence electrons between transition metals (TM) and oxygen has been studied via X-ray absorption near-edge fine structure (XANES) at the TM-L-2,L-3 and O-K thresholds for La2Li1/2Cu1/2O4, Nd2Li1/2Ni1/2O4, and La2Li1/2Co1/2O4. Simulations of the TM-L-2,L-3 XANES by charge-transfer multiplet calculations result in 3d-hole concentrations that increase from similar to 30% 3d(8) in the Cu(III) to similar to 57% 3d(7) in the Ni(III) to similar to 72% 3d(6) in the Co(III) compound. Concomitantly, the O-K XANES spectra reflect an increase of bond ionicity in the same sequence. The results show that the Li-doped holes in Nd2Li1/2Ni1/2O4 are distributed between Ni-3d and O-2p orbitals. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：321 / 328

页数：8

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