CLUSTER-MODELS FOR ELECTRONIC-STRUCTURE OF OXIDE CERAMICS

被引:12
作者
ELLIS, DE [1 ]
GUO, J [1 ]
LAM, DJ [1 ]
机构
[1] ARGONNE NATL LAB, FAC MAT SCI, ARGONNE, IL 60439 USA
关键词
alumina; clusters; electronic structure; oxides; surface structure;
D O I
10.1111/j.1151-2916.1990.tb06443.x
中图分类号
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
Recent progress in using cluster models to calculate electronic structure of oxide ceramics such as transition‐metal monoxides, zirconia, α‐alumina, ruby, and copper‐based superconducting oxides is reviewed. The self‐consistent field local density theory is used to find potentials, energy levels, and wave functions for a fragment consisting of N atoms embedded in the infinite solid. The single‐particle spectra are compared with photoelectron and optical data, and with X‐ray absorption and emission. Total energy calculations provide cohesive energies for prediction of relative stability of defect structures and lattice relaxation in the vicinity of impurities. A brief description is given of surface‐structure calculations for an α‐alumina (0001) surface. Copyright © 1990, Wiley Blackwell. All rights reserved
引用
收藏
页码:3231 / 3237
页数:7
相关论文
共 74 条
  • [1] NATURE OF EMPTY STATES IN YBA2CU3O7-X
    ALP, EE
    CAMPUZANO, JC
    JENNINGS, G
    GUO, J
    ELLIS, DE
    BEAULAIGUE, L
    MINI, S
    FAIZ, M
    ZHOU, Y
    VEAL, BW
    LIU, JZ
    [J]. PHYSICAL REVIEW B, 1989, 40 (13): : 9385 - 9388
  • [2] ALP EE, 1989, MATER RES SOC S P, V143, P97
  • [3] OPTICAL PROPERTIES OF ALUMINUM OXICE IN VACUUM ULTRAVIOLET
    ARAKAWA, ET
    WILLIAMS, MW
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1968, 29 (05) : 735 - &
  • [4] ATOMS IN MOLECULES
    BADER, RFW
    [J]. ACCOUNTS OF CHEMICAL RESEARCH, 1985, 18 (01) : 9 - 15
  • [6] ELECTRONIC-STRUCTURE OF ALUMINUM-OXIDE AS DETERMINED BY X-RAY PHOTOEMISSION
    BALZAROTTI, A
    BIANCONI, A
    [J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 1976, 76 (02): : 689 - 694
  • [7] Banus M.D., 1970, CHEM EXTENDED DEFECT
  • [8] ELECTRONIC-STRUCTURE OF ALPHA-AL2O3
    BATRA, IP
    [J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1982, 15 (26): : 5399 - 5410
  • [9] *LENERGIE ELECTROSTATIQUE DE RESEAUX IONIQUES
    BERTAUT, F
    [J]. JOURNAL DE PHYSIQUE ET LE RADIUM, 1952, 13 (11): : 499 - 505
  • [10] TEMPERATURE-DEPENDENCE OF THE ELECTRONIC-STRUCTURE OF OXIDES - MGO, MGAL2O4 AND AL2O3
    BORTZ, ML
    FRENCH, RH
    JONES, DJ
    KASOWSKI, RV
    OHUCHI, FS
    [J]. PHYSICA SCRIPTA, 1990, 41 (04): : 537 - 541