First principles determination of the model parameters in κ-(ET) 2Cu 2(CN) 3

Harald Olaf Jeschke, Hem C. Kandpal, Ingo Opahle, Yu Zhong Zhang, Roser Valentí

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Pages (from-to)S224-S228
JournalPhysica B: Condensed Matter
Volume405
Issue number11 SUPPL.
DOIs
Publication statusPublished - Jun 1 2010
Externally publishedYes

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

Fingerprint

Dive into the research topics of 'First principles determination of the model parameters in κ-(ET) 2Cu 2(CN) 3'. Together they form a unique fingerprint.

Cite this