d-d spectra of transition metal oxides by effective crystal field method

被引:12
作者
Tchougreeff, AL
机构
[1] Karpov Inst. of Physical Chemistry, Moscow 103064
基金
俄罗斯基础研究基金会;
关键词
transition metal oxides; effective crystal field; Madelung potential;
D O I
10.1016/S1381-1169(96)00501-8
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 effective crystal field (ECF) method is applied to d-d excitations in metal oxides of the first transition series as measured by optical and EELS techniques. The computations are performed in the framework of the cluster approximation. The octahedral clusters are employed to simulate the transition metal ions in the bulk, the square pyramidal ones for simulation of the ions on the (100) crystal surfaces. A fair agreement between the calculation performed without additional parameter adjustment and experiment is reached when the effect of the Madelung potential on the electronic structure of the oxygens surrounding the transition metal ion and by this on the effective crystal field induced by them is carefully taken into account.
引用
收藏
页码:377 / 386
页数:10
相关论文
共 38 条
  • [1] ABINITIO SCF AND LIMITED CI CALCULATIONS ON D-D TRANSITIONS IN NIO
    BAGUS, PS
    WAHLGREN, U
    [J]. MOLECULAR PHYSICS, 1977, 33 (03) : 641 - 650
  • [2] POSSIBLE HIGH-TC SUPERCONDUCTIVITY IN THE BA-LA-CU-O SYSTEM
    BEDNORZ, JG
    MULLER, KA
    [J]. ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1986, 64 (02): : 189 - 193
  • [3] Cox P. A., 1992, TRANSITION METAL OXI
  • [4] THE OBSERVATION OF SURFACE OPTICAL PHONONS AND LOW-ENERGY ELECTRONIC-TRANSITIONS IN NIO SINGLE-CRYSTALS BY ELECTRON-ENERGY LOSS SPECTROSCOPY
    COX, PA
    WILLIAMS, AA
    [J]. SURFACE SCIENCE, 1985, 152 (APR) : 791 - 796
  • [5] ELECTRONIC SURFACE-STATES OF NIO (100)
    FREITAG, A
    STAEMMLER, V
    CAPPUS, D
    VENTRICE, CA
    SHAMERY, KA
    KUHLENBECK, H
    FREUND, HJ
    [J]. CHEMICAL PHYSICS LETTERS, 1993, 210 (1-3) : 10 - 14
  • [6] LOCALIZED D-D EXCITATIONS IN NIO(100) AND COO(100)
    GORSCHLUTER, A
    MERZ, H
    [J]. PHYSICAL REVIEW B, 1994, 49 (24): : 17293 - 17302
  • [7] HARRISON WA, 1990, ELECTRONIC STRUCTURE
  • [8] HASSEL M, 1995, CHEM PHYS LETT, V240, P205, DOI 10.1016/0009-2614(95)00501-T
  • [9] BAND-GAP IN NIO - A CLUSTER STUDY
    JANSSEN, GJM
    NIEUWPOORT, WC
    [J]. PHYSICAL REVIEW B, 1988, 38 (05): : 3449 - 3458
  • [10] JANSSEN GJM, 1988, INT J QUANTUM CHEM S, V22, P679