First principles determination of the model parameters in κ-(ET)2Cu2(CN)3

被引：0
|
作者：
Jeschke, Harald O. [1 ]
Kandpal, Hem C. [2 ]
Opahle, Ingo [1 ]
Zhang, Yu-Zhong [1 ]
Valenti, Roser [1 ]
机构：
[1] Goethe Univ Frankfurt, Inst Theoret Phys, D-60438 Frankfurt, Germany
[2] IFW Dresden, D-01171 Dresden, Germany
来源：
PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 11期
关键词：
Charge transfer salts; Density Functional Theory; Tight-binding; Hubbard model; SUPERCONDUCTIVITY;
D O I：
10.1016/j.physb.2009.12.055
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We present a detailed study of the derivation of the Hubbard model parameters for kappa-(ET)(2)Cu-2(CN)(3) in the framework of ab initio Density Functional Theory We show that calculations with different (i) wavefunction basis (ii) exchange correlation functionals and (iii) tight-binding models provide a reliable benchmark for the parameter values We compare our results with available extended Huckel molecular orbital calculations and discuss its implications for the description of the properties of kappa-(ET)(2)Cu-2(CN)(3) The electronic properties of kappa-(ET)(2)Cu(SCN)(2) are also briefly discussed (C) 2010 Elsevier B V All rights reserved
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收藏
页码：S224 / S228
页数：5
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