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arXiv 2109.01529cond-mat.str-el
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不同自旋物质组成的二聚量子磁体中的反常磁交换

Anomalous magnetic exchange in a dimerized quantum-magnet composed of unlike spin species

S. P. M. Curley, B. M. Huddart, D. Kamenskyi, M. J. Coak, R. C. Williams, S. Ghannadzadeh, A. Schneider, S. Okubo, T. Sakurai, J. P. Tidey, D. Graf, S. J. Clark… 展开作者

S. P. M. Curley, B. M. Huddart, D. Kamenskyi, M. J. Coak, R. C. Williams, S. Ghannadzadeh, A. Schneider, S. Okubo, T. Sakurai, J. P. Tidey, D. Graf, S. J. Clark, S. J. Blundell, F. L. Pratt, M. T. F. Telling, T. Lancaster, J. L. Manson, P. A. Goddard

摘要:

本文研究了反铁磁二聚体材料CuVOF $_4$(H $_2$ O)$_6\cdot$ H $_2$ O的磁性,其中二聚体单元由两种不同的$S = 1/2$物种Cu(II)和V(IV)组成.施加磁场的$μ_0H_{\rm c1} = 13.1(1)~\rm T$被发现关闭的单重态-三重态能隙,其幅度是由反铁磁内二聚体,$J_0 \approx 21~\rm K$,和二聚体间,$J' \approx 1~\rm K$,交换能量,确定从磁力和电子自旋共振测量。密度泛函理论(DFT)计算的结果与实验结果一致,并且预测了沿着所有最近邻键的反铁磁耦合,磁性基态包括彼此反平行排列的不同物种的自旋,而相同物种的自旋平行排列。在这个系统中的磁性不能准确地描述局部V轨道和磁性Cu轨道之间的重叠躺在Jahn-Teller(JT)平面,紧束缚模型的基础上这样一组轨道错误地预测,二聚体间的交换应该是占主导地位的。DFT计算表明显着的自旋密度的桥接氧化物,而不是一个不寻常的机制,其中intradimmer交换介导的通过O原子上的Cu(II)JT轴。

英文摘要:

We present here a study of the magnetic properties of the antiferromagnetic dimer material CuVOF$_4$(H$_2$O)$_6\cdot$H$_2$O, in which the dimer unit is composed of two different $S = 1/2$ species, Cu(II) and V(IV). An applied magnetic field of $μ_0H_{\rm c1} = 13.1(1)~\rm T$ is found to close the singlet-triplet energy gap, the magnitude of which is governed by the antiferromagnetic intradimer, $J_0 \approx 21~\rm K$, and interdimer, $J' \approx 1~\rm K$, exchange energies, determined from magnetometry and electron-spin resonance measurements. The results of density functional theory (DFT) calculations are consistent with the experimental results and predicts antiferromagnetic coupling along all nearest-neighbor bonds, with the magnetic ground state comprising spins of different species aligning antiparallel to one another, while spins of the same species are aligned parallel. The magnetism in this system cannot be accurately described by the overlap between localized V orbitals and magnetic Cu orbitals lying in the Jahn-Teller (JT) plane, with a tight-binding model based on such a set of orbitals incorrectly predicting that interdimer exchange should be dominant. DFT calculations indicate significant spin density on the bridging oxide, suggesting instead an unusual mechanism in which intradimer exchange is mediated through the O atom on the Cu(II) JT axis.

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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