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arXiv 0906.3447cond-mat.str-el
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AgCuVO4:一个准一维S = 1/2链状化合物

AgCuVO4: a quasi one-dimensional S = 1/2 chain compound

A. Möller, M. Schmitt, W. Schnelle, T. Förster, H. Rosner

摘要:

我们对最近合成的自旋为1/2的银-铜-钒酸盐AgCuVO_4体系进行了实验和计算研究[A. Möller和J. Jainski,Z. Anorg.所有634,1669(2008)],其显示反式角共享[CuO 4]斑块的链。AgCuVO_4的静态磁化率和比热测量结果可以用Bonner-Fisher自旋链模型很好地近似描述,J_intra ~ 330 K。Neel型的顺序在~ 2.5 K的证据是从比热和ESR研究证实。为了独立地获得基于微观的磁性模型,进行密度泛函电子结构计算。在良好的协议与实验数据,我们发现明显的一维磁交换沿角共享链与小链间耦合。实验观察到的和计算的有序温度之间的差异可以被分配到一个相当大的链间挫折来自计算。

英文摘要:

We present a joint experimental and computational study of the recently synthesized spin 1/2 system silver-copper-orthovanadate AgCuVO4 [A. Möller and J. Jainski, Z. Anorg. Allg. Chem. 634, 1669 (2008)] exhibiting chains of trans corner-sharing [CuO4] plaquettes. The static magnetic susceptibility and specific heat measurements of AgCuVO4 can be described to a good approximation by the Bonner-Fisher spin-chain model with J_intra ~ 330 K. Evidence for a Neel type of order at ~ 2.5 K is obtained from the specific heat and corroborated by ESR studies. To independently obtain a microscopically based magnetic model, density functional electronic structure calculations were performed. In good agreement with the experimental data, we find pronounced one-dimensional magnetic exchange along the corner-sharing chains with small inter-chain couplings. The difference between the experimentally observed and the calculated ordering temperature can be assigned to a sizable inter-chain frustration derived from the calculations.

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