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

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

2009-09-30

arxiv.org/abs/0909.5658v1

Physica B 405, S224 (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

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

Scientific paper

10.1016/j.physb.2009.12.055

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.

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