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首页> 外文期刊>Physical review >Spin-chain magnetism and uniform Dzyaloshinsky-Moriya anisotropy in BaV_3O_8
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Spin-chain magnetism and uniform Dzyaloshinsky-Moriya anisotropy in BaV_3O_8

机译：BaV_3O_8中的自旋链磁性和均匀的Dzyaloshinsky-Moriya各向异性

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摘要

We report on the microscopic magnetic model of a spin-1/2 magnet BaV_3O_8. In contrast to earlier phenomenological analysis, our density-functional band-structure calculations combined with quantum Monte Carlo simulations establish a relatively simple and nonfrustrated model of weakly coupled spin chains with intrachain coupling J (～) 38 K and Neel temperature T_N (～) 6 K, both in excellent agreement with experiment. The intrachain coupling between spin-1/2 V~(+4) ions takes place via two contiguous V~(+5)O_4 tetrahedra forming an extended superexchange pathway with the V~(+4)-V~(+4) distance of 7.44 A. Surprisingly, this pathway is preferred over shorter V~(+4)-V~(+4) connections, owing to peculiarities in the interacting orbitals of the magnetic V~(+4) ions and V~(+5) ions that are nonmagnetic, but feature low-lying 3d states contributing to the superexchange process. We also note that the crystal structure of BaV_3O_8 supports the long-sought uniform arrangement of Dzyaloshinsky-Moriya (DM) couplings on a spin-1/2 chain. While our calculations yield only a weak DM anisotropy in BaV_3O_8, the crystal structure of this compound provides a suitable framework for the search of spin chains with the uniform DM anisotropy in other compounds of the vanadate family.
机译：我们报告了自旋1/2磁体BaV_3O_8的微观磁模型。与早期的现象学分析相反，我们的密度泛函带结构计算与量子蒙特卡洛模拟相结合，建立了链内耦合为J（〜）38 K和尼尔温度为T_N（〜）6的弱耦合自旋链的相对简单且无挫折的模型。 K，与实验非常吻合。自旋1/2 V〜（+4）离子之间的链内偶合是通过两个连续的V〜（+5）O_4四面体形成的，形成扩展的超交换路径，距离为V〜（+4）-V〜（+4） 7.44 A.令人惊讶的是，由于磁性V〜（+4）离子和V〜（+5）相互作用的轨道具有特殊性，因此该路径优于较短的V〜（+4）-V〜（+4）连接）是非磁性离子，但具有低洼3d态的离子有助于超交换过程。我们还注意到，BaV_3O_8的晶体结构支持自旋1/2链上Dzyaloshinsky-Moriya（DM）偶联剂的长期寻求的均匀排列。尽管我们的计算仅在BaV_3O_8中产生了弱的DM各向异性，但该化合物的晶体结构为寻找钒酸盐系列其他化合物中具有均匀DM各向异性的自旋链提供了合适的框架。

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