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arXiv 0907.4874cond-mat.str-el
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自旋为1/2的海森堡体系CuSe2O5的电子结构和磁性

Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5

O. Janson, W. Schnelle, M. Schmidt, Yu. Prots, S. -L. Drechsler, S. K. Filatov, H. Rosner

摘要:

基于实验和理论研究的结果,建立了自旋为1/2的Heisenberg链状化合物CuSe_2 O_5的微观磁性模型。磁化率和比热数据给出了准一维磁性与领先的反铁磁(AFM)耦合和AFM订购温度为17 K的证据。对于微观洞察力,在局域密度近似(LDA)内进行全电位DFT计算。利用所得到的能带结构,得到了一组一致的有效的单能带紧束缚模型的转移积分。电子关联处理的平均场水平从LDA(LSDA+U方法)和模型水平(哈伯德模型)。在极好的协议的实验和理论,我们发现,只有两个耦合在CuSe 2 O 5是相关的:最近邻链内相互作用的165 K和非阻挫链间耦合的20 K。从结构上相关的系统(Sr 2Cu(PO 4)2,Bi 2CuO 4)的比较,一般的影响,在链间挫折的存在下的磁有序。

英文摘要:

A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D magnetism with leading antiferromagnetic (AFM) couplings and an AFM ordering temperature of 17 K. For microscopic insight, full-potential DFT calculations within the local density approximation (LDA) were performed. Using the resulting band structure, a consistent set of transfer integrals for an effective one-band tight-binding model was obtained. Electronic correlations were treated on a mean-field level starting from LDA (LSDA+U method) and on a model level (Hubbard model). In excellent agreement of experiment and theory, we find that only two couplings in CuSe2O5 are relevant: the nearest-neighbour intra-chain interaction of 165 K and a non-frustrated inter-chain coupling of 20 K. From a comparison with structurally related systems (Sr2Cu(PO4)2, Bi2CuO4), general implications for a magnetic ordering in presence of inter-chain frustration are made.

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