Theoretical structure determination of γ-Al2O3 -: art. no. 012101

被引:395
作者
Gutiérrez, G
Taga, A
Johansson, B
机构
[1] Univ Santiago, Dept Fis, Santiago 2, Chile
[2] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
[3] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
关键词
D O I
10.1103/PhysRevB.65.012101
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
gamma-alumina is usually described as a defect spinel structure with cation site vacancies distributed randomly between octahedral and tetrahedral positions, Its structure and properties are still not well understood. Using ab initio calculations based on density functional theory and plane-wave pseudopotentials, we investigate all possible vacancy configurations within a 40-atom unit cell, which are consistent with the crystallographic data available. We find that the minimum energy structure has all the vacancies located at octahedral sites. Results are presented for the atomic configuration, bulk modulus, and electronic density of states of this structure.
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页码:1 / 4
页数:4
相关论文
共 25 条
  • [1] MOLECULAR-DYNAMICS STUDIES OF THE STRUCTURE OF GAMMA-ALUMINA
    ALVAREZ, LJ
    SANZ, JF
    CAPITAN, MJ
    ODRIOZOLA, JA
    [J]. CHEMICAL PHYSICS LETTERS, 1992, 192 (5-6) : 463 - 468
  • [2] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD
    CEPERLEY, DM
    ALDER, BJ
    [J]. PHYSICAL REVIEW LETTERS, 1980, 45 (07) : 566 - 569
  • [3] DUPREE R, 1986, PHILOS MAG A, V53, pL17, DOI 10.1080/01418618608242816
  • [4] ELECTRONIC AND CRYSTALLOGRAPHIC STRUCTURE OF GAMMA-ALUMINA THIN-FILMS
    EALET, B
    ELYAKHLOUFI, MH
    GILLET, E
    RICCI, M
    [J]. THIN SOLID FILMS, 1994, 250 (1-2) : 92 - 100
  • [5] ELECTRONIC BAND-STRUCTURE OF AL2O3, WITH COMPARISON TO AION AND AIN
    FRENCH, RH
    [J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1990, 73 (03) : 477 - 489
  • [6] INHOMOGENEOUS ELECTRON-GAS
    RAJAGOPAL, AK
    CALLAWAY, J
    [J]. PHYSICAL REVIEW B, 1973, 7 (05) : 1912 - 1919
  • [7] JAGODZINSKI H, 1958, Z KRISTALLOGR, V110, P197
  • [8] THE STRUCTURE OF DELTA-ALUMINA EVOLVED FROM THE MELT AND THE GAMMA-]DELTA-TRANSFORMATION
    JAYARAM, V
    LEVI, CG
    [J]. ACTA METALLURGICA, 1989, 37 (02): : 569 - 578
  • [9] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
    KOHN, W
    SHAM, LJ
    [J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
  • [10] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    Kresse, G
    Furthmuller, J
    [J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186