Abstract
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.
Original language | English |
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Pages (from-to) | S224-S228 |
Journal | Physica B: Condensed Matter |
Volume | 405 |
Issue number | 11 SUPPL. |
DOIs | |
Publication status | Published - Jun 1 2010 |
Externally published | Yes |
Keywords
- Charge transfer salts
- Density Functional Theory
- Hubbard model
- Tight-binding
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering