Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides

被引：48
|
作者：
Calzado, CJ
Sanz, JF [1 ]
Malrieu, JP
Illas, F
机构：
[1] Univ Seville, Dept Quim Fis, Fac Quim, E-41012 Seville, Spain
[2] Univ Toulouse 3, IRSAMC, F-31062 Toulouse, France
[3] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 307卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(99)00506-0
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：
A method for variationally computing the electron transfer integral t and the magnetic coupling constant J within a unified theoretical framework is reported. The method is used to estimate these quantities for the high-T(c) La(2)CuO(4) superconductor allowing for an ab initio determination of the Zhang and Rice t-J single-band effective Hamiltonian. It is shown that by using a suitable configuration interaction (CI) space, the magnetic coupling can be rationally and quantitatively determined. On the other hand, the analysis of the final CI eigenvectors shows that hole doping involves states in which the hole has a large oxygen contribution in agreement with experiment. (C) 1999 Elsevier Science B.V. All rights reserved.
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页码：102 / 108
页数：7
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