First principles perspective on the microscopic model for Cs 2CuCl4 and Cs2CuBr4

K. Foyevtsova, Y. Zhang, Harald Olaf Jeschke, R. Valent

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr 4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of both methods provide the relevant interaction paths in these materials, and we estimate the corresponding exchange constants. We find for Cs 2CuCl4 that the calculated ratio of the strongest in-plane exchange constants J0=J between the spin-1/2 Cu ions agrees well with neutron scattering experiments. The microscopic model based on the derived exchange constants is tested by comparing the magnetic susceptibilities obtained from exact diagonalization with experimental data. The electronic structure differences between Cs2CuCl4 and Cs2CuBr 4 are also analyzed.

Original languageEnglish
Article number012038
JournalJournal of Physics: Conference Series
Volume145
Issue number1
DOIs
Publication statusPublished - 2009
Externally publishedYes

Fingerprint

neutron scattering
density functional theory
electronic structure
magnetic permeability
estimates
ions
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

First principles perspective on the microscopic model for Cs 2CuCl4 and Cs2CuBr4. / Foyevtsova, K.; Zhang, Y.; Jeschke, Harald Olaf; Valent, R.

In: Journal of Physics: Conference Series, Vol. 145, No. 1, 012038, 2009.

Research output: Contribution to journalArticle

@article{c406a3539f0d401b92979cfa0b4668b2,
title = "First principles perspective on the microscopic model for Cs 2CuCl4 and Cs2CuBr4",
abstract = "We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr 4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of both methods provide the relevant interaction paths in these materials, and we estimate the corresponding exchange constants. We find for Cs 2CuCl4 that the calculated ratio of the strongest in-plane exchange constants J0=J between the spin-1/2 Cu ions agrees well with neutron scattering experiments. The microscopic model based on the derived exchange constants is tested by comparing the magnetic susceptibilities obtained from exact diagonalization with experimental data. The electronic structure differences between Cs2CuCl4 and Cs2CuBr 4 are also analyzed.",
author = "K. Foyevtsova and Y. Zhang and Jeschke, {Harald Olaf} and R. Valent",
year = "2009",
doi = "10.1088/1742-6596/145/1/012038",
language = "English",
volume = "145",
journal = "Journal of Physics: Conference Series",
issn = "1742-6588",
publisher = "IOP Publishing Ltd.",
number = "1",

}

TY - JOUR

T1 - First principles perspective on the microscopic model for Cs 2CuCl4 and Cs2CuBr4

AU - Foyevtsova, K.

AU - Zhang, Y.

AU - Jeschke, Harald Olaf

AU - Valent, R.

PY - 2009

Y1 - 2009

N2 - We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr 4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of both methods provide the relevant interaction paths in these materials, and we estimate the corresponding exchange constants. We find for Cs 2CuCl4 that the calculated ratio of the strongest in-plane exchange constants J0=J between the spin-1/2 Cu ions agrees well with neutron scattering experiments. The microscopic model based on the derived exchange constants is tested by comparing the magnetic susceptibilities obtained from exact diagonalization with experimental data. The electronic structure differences between Cs2CuCl4 and Cs2CuBr 4 are also analyzed.

AB - We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr 4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of both methods provide the relevant interaction paths in these materials, and we estimate the corresponding exchange constants. We find for Cs 2CuCl4 that the calculated ratio of the strongest in-plane exchange constants J0=J between the spin-1/2 Cu ions agrees well with neutron scattering experiments. The microscopic model based on the derived exchange constants is tested by comparing the magnetic susceptibilities obtained from exact diagonalization with experimental data. The electronic structure differences between Cs2CuCl4 and Cs2CuBr 4 are also analyzed.

UR - http://www.scopus.com/inward/record.url?scp=69249138985&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=69249138985&partnerID=8YFLogxK

U2 - 10.1088/1742-6596/145/1/012038

DO - 10.1088/1742-6596/145/1/012038

M3 - Article

AN - SCOPUS:69249138985

VL - 145

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

SN - 1742-6588

IS - 1

M1 - 012038

ER -