Comparative description of magnetic interactions in Sr2CuTeO6 and Sr2CuWO6
Comparative description of magnetic interactions in Sr2CuTeO6 and Sr2CuWO6
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DOI：
10.1088/1361-648x/aa58cb
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发表时间：
2017-01
期刊：
影响因子：
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通讯作者：
Yuanhui Xu;Shanshan Liu;Nianrui Qu;Yanli Cui;Q. Gao;Rongna Chen;Jing Wang;F. Gao;X. Hao
中科院分区：
文献类型：
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作者：
Yuanhui Xu;Shanshan Liu;Nianrui Qu;Yanli Cui;Q. Gao;Rongna Chen;Jing Wang;F. Gao;X. Hao
在这项工作中，我们通过第一性原理计算比较探讨了双钙钛矿化合物Sr2CuTeO6和Sr2CuWO6的电子结构和低维磁相互作用。电子结构计算表明，Cu2+ (3d9) 位点是唯一的磁性活性位点，而 Te6+ 和 W6+ 分别保持在 d10 和 d0 电子构型的非磁性状态。基于经典海森堡模型评估了磁交换相互作用。 Sr2CuTeO6 和 Sr2CuWO6 都应具有强受挫二维磁性，与实验观察结果非常一致。然而，最近邻反铁磁相互作用 J1 在 Sr2CuTeO6 的方形 Cu2+ 骨架内构建 Néel 反铁磁有序性中起着决定性的作用。而次近邻反铁磁相互作用J2超越了最近邻反铁磁相互作用J1，在Sr2CuWO6中建立了共线反铁磁排序。使用态密度、电荷密度以及自旋密度分析详细探索和分析了这种辨别。
In this work, we comparatively explored the electronic structure and the low-dimensional magnetic interactions of double-perovskite compounds Sr2CuTeO6 and Sr2CuWO6 through first-principles calculations. The electronic structure calculations indicate that the Cu2+ (3d9) site is the only magnetic active one, whereas Te6+ and W6+ remain in nonmagnetic states with d10 and d0 electronic configurations, respectively. The magnetic exchange interactions have been evaluated on the basis of the classical Heisenberg model. Both Sr2CuTeO6 and Sr2CuWO6 should be strong frustrated 2D magnetism, in excellent agreement with the experimental observations. Nevertheless, the nearest-neighbor antiferromagnetic interaction J1 plays a determined role in constructing the Néel antiferromagnetic ordering within the square Cu2+ framework of Sr2CuTeO6. While, the next-nearest-neighbor antiferromagnetic interaction J2 transcends the nearest-neighbor interaction J1, establishes the collinear antiferromagnetic ordering in Sr2CuWO6. The discrimination has been explored and analyzed in detail using density of states, charge density as well as spin density analysis.