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 journalConference article

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
Event4th International Conference on Highly Frustrated Magnetism 2008, HFM 2008 - Braunschweig, Germany
Duration: Sep 7 2008Sep 12 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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