We present a detailed study of the derivation of the Hubbard model parameters for κ-(ET)2Cu2(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 Hückel molecular orbital calculations and discuss its implications for the description of the properties of κ-(ET)2Cu2(CN)3. The electronic properties of κ-(ET)2Cu(SCN)2 are also briefly discussed.
- Charge transfer salts
- Density Functional Theory
- Hubbard model
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering