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

doi:10.1016/j.physb.2009.12.055

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 journal › Article › peer-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 language	English
Pages (from-to)	S224-S228
Journal	Physica B: Condensed Matter
Volume	405
Issue number	11 SUPPL.
DOIs	https://doi.org/10.1016/j.physb.2009.12.055
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

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

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 H{\"u}ckel 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.",

keywords = "Charge transfer salts, Density Functional Theory, Hubbard model, Tight-binding",

author = "Jeschke, {Harald Olaf} and Kandpal, {Hem C.} and Ingo Opahle and Zhang, {Yu Zhong} and Roser Valent{\'i}",

year = "2010",

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T1 - First principles determination of the model parameters in κ-(ET) 2Cu 2(CN) 3

AU - Jeschke, Harald Olaf

AU - Kandpal, Hem C.

AU - Opahle, Ingo

AU - Zhang, Yu Zhong

AU - Valentí, Roser

PY - 2010/6/1

Y1 - 2010/6/1

N2 - 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.

AB - 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.

KW - Charge transfer salts

KW - Density Functional Theory

KW - Hubbard model

KW - Tight-binding

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