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
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.
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页码:321 / 328
页数:8
相关论文
共 30 条
[1]   BAND-STRUCTURE AND CLUSTER-MODEL CALCULATIONS OF LACOO(3) IN THE LOW-SPIN PHASE [J].
ABBATE, M ;
POTZE, R ;
SAWATZKY, GA ;
FUJIMORI, A .
PHYSICAL REVIEW B, 1994, 49 (11) :7210-7218
[2]   ELECTRONIC-STRUCTURE AND SPIN-STATE TRANSITION OF LACOO3 [J].
ABBATE, M ;
FUGGLE, JC ;
FUJIMORI, A ;
TJENG, LH ;
CHEN, CT ;
POTZE, R ;
SAWATZKY, GA ;
EISAKI, H ;
UCHIDA, S .
PHYSICAL REVIEW B, 1993, 47 (24) :16124-16130
[3]   Ordered K2NIF4 structure of the solids La2Li1/2M1/2O4 (M(III) = Co, Ni, Cu) and the bonding properties of the MO6 polyhedra in various compounds of this type [J].
Abou-Warda, S ;
Pietzuch, W ;
Berghofer, G ;
Kesper, U ;
Massa, W ;
Reinen, D .
JOURNAL OF SOLID STATE CHEMISTRY, 1998, 138 (01) :18-31
[4]   Singlet and triplet doped-hole configurations in La2Cu0.5Li0.5O4 [J].
Anisimov, VI ;
Ezhov, SY ;
Rice, TM .
PHYSICAL REVIEW B, 1997, 55 (19) :12829-12832
[5]  
ATNASOV M, 1997, J ELECT SPECTROSC RE, V86, P180
[6]   LOCALIZED-TO-ITINERANT ELECTRON TRANSITIONS IN RARE-EARTH COBALTATES [J].
BHIDE, VG ;
RAO, CNR ;
RAO, GR ;
RAO, GVS ;
RAJORIA, DS ;
REDDY, YS .
PHYSICAL REVIEW LETTERS, 1972, 28 (17) :1133-&
[7]  
Butler P. H., 1981, Point Group Symmetry Applications, Methods and Tables
[8]  
COWAN T, 1981, THEORY ATOMIC STRUCT
[9]   2P X-RAY ABSORPTION OF 3D TRANSITION-METAL COMPOUNDS - AN ATOMIC MULTIPLET DESCRIPTION INCLUDING THE CRYSTAL-FIELD [J].
DEGROOT, FMF ;
FUGGLE, JC ;
THOLE, BT ;
SAWATZKY, GA .
PHYSICAL REVIEW B, 1990, 42 (09) :5459-5468
[10]  
DEGROOT FMF, 1991, THESIS KATHOLIEKE U