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

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 Hückel 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.

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

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Cited by in corpus (1)

• Photoinduced Frustration Modulation in $\kappa$-type Quantum Spin Liquid Candidates