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arXiv 0804.4771cond-mat.str-el
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SrCu $_{2}$（BO $_{3}$）$_{2}$对称和反对称交换作用的第一性原理研究

First-principles investigation of symmetric and antisymmetric exchange interactions of SrCu$_{2}$(BO$_{3}$)$_{2}$

V. V. Mazurenko, S. L. Skornyakov, V. I. Anisimov, F. Mila

备注：
8 pages, 9 figures
发表信息：
Phys. Rev. B 78, 195110 (2008)
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摘要：

本文报道了准二维莫特绝缘体SrCu $_{2}$（BO $_{3}$）$_{2}$的电子结构和磁性的第一性原理研究。基于LDA和LSDA+U计算的跳跃积分和库仑相互作用，我们对SrCu $_{2}$（BO $_{2}$）$_{2}$的对称海森堡和反对称Dzyaloshinskiii-Moriya交换积分提供了微观解释。氧的原子内交换相互作用被示出强烈有助于内二聚体各向同性交换。结果是在良好的协议与来自实验数据，无论是关于的Dzyaloshinskiii-Moriya矢量的方向和幅度的所有交换积分。格林函数法和总能量差法的结果证实了微观分析的正确性。

英文摘要：

We report on a first-principles investigation of the electronic structure and of the magnetic properties of the quasi-two-dimensional Mott insulator SrCu$_{2}$(BO$_{3}$)$_{2}$. Based on the hopping integrals and Coulomb interactions calculated with LDA and LSDA+U, we provide a microscopic explanation of the symmetric Heisenberg and antisymmetric Dzyaloshinskii-Moriya exchange integrals of SrCu$_{2}$(BO$_{3}$)$_{2}$. The intra-atomic exchange interaction of oxygen is shown to strongly contribute to the intra-dimer isotropic exchange. The results are in good agreement with those derived from experimental data, both regarding the orientation of the Dzyaloshinskii-Moriya vectors and the magnitude of all exchange integrals. The microscopic analysis is confirmed by the results of Green function's and total energies difference methods.

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