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arXiv 1604.03333cond-mat.str-el
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准一维自旋1/2磁体Ba3Cu3Sc4O12中的杂化和自旋轨道耦合效应

Hybridization and spin-orbit coupling effects in quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12

D. I. Badrtdinov, O. S. Volkova, A. A. Tsirlin, I. V. Solovyev, A. N. Vasiliev, V. V. Mazurenko

摘要:

我们研究了准一维自旋12磁体Ba 3Cu 3Sc 4 O 12的电子和磁性,该磁体具有明显的正交连接的CuO 4块。利用第一性原理计算建立了一个考虑自旋轨道耦合的低能模型。在此基础上,导出了Ba_3Cu_3Sc_4O_(12)的完整微观磁性模型,包括对称和反对称各向异性交换作用。各向异性交换从一个不同的第一性原理数值方案相结合,一方面,考虑自旋轨道耦合的局域密度近似,另一方面,投影过程以及Toru Moriya的微观理论。由此产生的对称各向异性张量有利于共线磁顺序沿结构链与领先的铁磁耦合J1 = -9.88 meV。链间相互作用J8 = 0.21 meV和J5 = 0.093 meV是反铁磁的。量子蒙特卡罗模拟表明,该模型再现了实验Neel温度,磁化强度和磁化率数据。中子衍射数据的建模揭示了Ba 3Cu 3Sc 4 O 12中共价Cu-O键的重要作用。

英文摘要:

We study electronic and magnetic properties of the quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12 with a distinct orthogonal connectivity of CuO4 plaquettes. An effective low-energy model taking into account spin-orbit coupling was constructed by means of first-principles calculations. On this basis a complete microscopic magnetic model of Ba3Cu3Sc4O12, including symmetric and antisymmetric anisotropic exchange interactions, is derived. The anisotropic exchanges are obtained from a distinct first-principles numerical scheme combining, on one hand, the local density approximation taking into account spin-orbit coupling, and, on the other hand, projection procedure along with the microscopic theory by Toru Moriya. The resulting tensors of the symmetric anisotropy favor collinear magnetic order along the structural chains with the leading ferromagnetic coupling J1 = -9.88 meV. The interchain interactions J8 = 0.21 meV and J5 = 0.093 meV are antiferromagnetic. Quantum Monte Carlo simulations demonstrated that the proposed model reproduces the experimental Neel temperature, magnetization and magnetic susceptibility data. The modeling of neutron diffraction data reveals an important role of the covalent Cu-O bonding in Ba3Cu3Sc4O12.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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