Determination of effective microscopic models for the frustrated antiferromagnets Cs$_2$CuCl$_4$ and Cs$_2$CuBr$_4$ by density functional methods

Details Determination of effective microscopic models for the frustrated antiferromagnets Cs$_2$CuCl$_4$ and Cs$_2$CuBr$_4$ by density functional methods Determination of effective microscopic models for the frustrated antiferromagnets Cs$_2$CuCl$_4$ and Cs$_2$CuBr$_4$ by density functional methods

2010-09-03

arxiv.org/abs/1009.0697v2

Phys. Rev. B 83, 125126 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

Phys. Rev. B in press

Scientific paper

10.1103/PhysRevB.83.125126

We investigate the electronic and magnetic properties of the frustrated triangular-lattice antiferromagnets Cs$_2$CuCl$_4$ and Cs$_2$CuBr$_4$ in the framework of density functional theory. Analysis of the exchange couplings J and J' using the available X-ray structural data corroborates the values obtained from experimental results for Cs$_2$CuBr$_4$ but not for Cs$_2$CuCl$_4$. In order to understand this discrepancy, we perform a detailed study of the effect of structural optimization on the exchange couplings of Cs$_2$CuCl$_4$ employing different exchange-correlation functionals. We find that the exchange couplings depend on rather subtle details of the structural optimization and that only when the insulating state (mediated through spin polarization) is present in the structural optimization, we do have good agreement between the calculated and the experimentally determined exchange couplings. Finally, we discuss the effect of interlayer couplings as well as longer-ranged couplings in both systems.

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