First principles determination of the model parameters in $\kappa$-(ET)$_2$Cu$_2$(CN)$_3$

Harald O. Jeschke; Hem C. Kandpal; Ingo Opahle; Yu-Zhong Zhang; Roser Valenti

doi:10.1016/j.physb.2009.12.055

First principles determination of the model parameters in $\kappa$-(ET)$_2$Cu$_2$(CN)$_3$

Strongly Correlated Electrons 2010-06-04 v1

Authors: Harald O. Jeschke , Hem C. Kandpal , Ingo Opahle , Yu-Zhong Zhang , Roser Valenti

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Abstract

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 {\it 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 H\"uckel 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.

Keywords

density functional theory Hubbard model kappa-(ET)2Cu2(CN)3 tight-binding model electronic properties first principles

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@article{arxiv.0909.5658,
  title  = {First principles determination of the model parameters in $\kappa$-(ET)$_2$Cu$_2$(CN)$_3$},
  author = {Harald O. Jeschke and Hem C. Kandpal and Ingo Opahle and Yu-Zhong Zhang and Roser Valenti},
  journal= {arXiv preprint arXiv:0909.5658},
  year   = {2010}
}

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Submitted to Special Issue - ISCOM 2009 - Physica B Condensed Matter

First principles determination of the model parameters in $\kappa$-(ET)$_2$Cu$_2$(CN)$_3$

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