First principles perspective on the microscopic model for Cs2CuCl4 and Cs2CuBr4

被引：6

作者：

Foyevtsova, K. ^{[1
]}

Zhang, Y. ^{[1
]}

Jeschke, H. O. ^{[1
]}

Valenti, R. ^{[1
]}

机构：

[1] Goethe Univ Frankfurt, Inst Theoret Phys, D-60438 Frankfurt, Germany

来源：

HIGHLY FRUSTRATED MAGNETISM 2008 (HFM 2008) | 2009年 / 145卷

关键词：

D O I：

10.1088/1742-6596/145/1/012038

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We investigate the microscopic model for the frustrated layered antiferromagnets Cs(2)CuCl(4) and Cs(2)CuBr(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(2)CuCl(4) that the calculated ratio of the strongest in-plane exchange constants J'=J between the spin-1/2 Cu ions agrees well with neutrons cattering 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 Cs(2)CuCl(4) and Cs(2)CuBr(4) are also analyzed.

引用

页数：4