Heisenberg exchange enhancement by orbital relaxation in cuprate compounds

被引：73
作者：
vanOosten, AB [1 ]
Broer, R [1 ]
Nieuwpoort, WC [1 ]
机构：
[1] UNIV GRONINGEN,CTR MAT SCI,NL-9747 AG GRONINGEN,NETHERLANDS
来源：
CHEMICAL PHYSICS LETTERS | 1996年 / 257卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(96)00498-8
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：
We calculate the Heisenberg exchange J in the quasi-2D antiferromagnetic cuprates La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC)SCF and non-orthogonal CI calculations to [Cu2O11](18-), [Cu2O9](14-), [Cu2O7](10-) and [Cu2O7Cl4](14-) clusters in a model charge embedding. The (MC)SCF tripler and singlet ground states are well characterized by Cu2+ (d(x2-y2)) and O2-. The antiferromagnetic exchange is strongly enhanced by admiring relaxed (MC)SCF triplet and singlet excited states, in which a single electron is transferred from the central O ion to Cu. We ascribe this effect to orbital relaxation in the charge transfer component of the wavefunction. Close agreement with experiment is obtained.
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页码：207 / 212
页数：6
相关论文
共 35 条
  • [1] MAGNETIC DYNAMICS OF LA2CUO4 AND LA2-XBAXCUO4
    AEPPLI, G
    HAYDEN, SM
    MOOK, HA
    FISK, Z
    CHEONG, SW
    RYTZ, D
    REMEIKA, JP
    ESPINOSA, GP
    COOPER, AS
    [J]. PHYSICAL REVIEW LETTERS, 1989, 62 (17) : 2052 - 2055
  • [2] NEW APPROACH TO THE THEORY OF SUPEREXCHANGE INTERACTIONS
    ANDERSON, PW
    [J]. PHYSICAL REVIEW, 1959, 115 (01): : 2 - 13
  • [3] 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
  • [4] BROKEN ORBITAL SYMMETRY AND THE DESCRIPTION OF VALENCE HOLE STATES IN THE TETRAHEDRAL [CRO4]2- ANION
    BROER, R
    NIEUWPOORT, WC
    [J]. THEORETICA CHIMICA ACTA, 1988, 73 (5-6): : 405 - 418
  • [5] ABINITIO STUDY OF THE SINGLET TRIPLET SPLITTING IN SIMPLE-MODELS FOR DICHLORO-BRIDGED AND DIFLUORO-BRIDGED CU(II) DIMERS
    BROER, R
    MAASKANT, WJA
    [J]. CHEMICAL PHYSICS, 1986, 102 (1-2) : 103 - 111
  • [6] BROER R, 1991, REV SOLID STATE SCI, V5, P79
  • [7] BURGHGRAEF H, 1990, THESIS U GRONINGEN
  • [8] Origin of magnetic coupling in La2CuO4
    Casanovas, J
    Rubio, J
    Illas, F
    [J]. PHYSICAL REVIEW B, 1996, 53 (02): : 945 - 951
  • [9] Dunning T.H., 1977, Modern Theoretical Chemistry, V3
  • [10] SPECTROSCOPIC EVIDENCE FOR STRONGLY CORRELATED ELECTRONIC STATES IN LA-SR-CU AND Y-BA-CU OXIDES
    FUJIMORI, A
    TAKAYAMAMUROMACHI, E
    UCHIDA, Y
    OKAI, B
    [J]. PHYSICAL REVIEW B, 1987, 35 (16): : 8814 - 8817
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