Calculated magnetic exchange interactions in the quantum spin chain materials K2CuSO4Cl2 and K2CuSO4Br2

被引:12
作者
Bo, Xiangyan
Wang, Di [1 ]
Wan, Bo
Wan, X. G.
机构
[1] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
基金
国家重点研发计划; 中国国家自然科学基金;
关键词
49;
D O I
10.1103/PhysRevB.101.024416
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Using density functional calculations, we present a comprehensive study of the electronic and magnetic properties of the quantum spin chain materials K2CuSO4Cl2 and K2CuSO4Br2. With the first-principles linear response method, we calculate the magnetic exchange parameters, and the theoretical values are in a quantitatively good agreement with experiments. Depending on the signs and magnitudes of the interchain magnetic exchange interactions, we find that the magnetic order of K2CuSO4Br2 along the b axis is antiferromagnetic, while K2CuSO4Cl2 has strong frustration along the b axis. Based on the obtained magnetic exchange parameters, we successfully reproduce the experimental spin-wave dispersion. We also calculate Dzyaloshinskii-Moriya interactions, which are found to dominate in these compounds compared to the interchain magnetic exchange interactions. Finally, we obtain the phase diagram for these two materials using Monte Carlo simulations. Our results are consistent with previous experiments, giving a complete explanation of the magnetic structure.
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页数:7
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