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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Disentangling the magnetic dimensionality of an alleged magnetically isolated cuprate spin-ladder CuHpCl system: a long-lasting issue
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Disentangling the magnetic dimensionality of an alleged magnetically isolated cuprate spin-ladder CuHpCl system: a long-lasting issue

机译：解开据称磁性分离的铜替代铜梯Cuhpcl系统的磁性维度：一个持久的问题

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The Cu-2(1,4-diazacycloheptane)(2)Cl-4 (CuHpCl) crystal is a molecular transition metal antiferromagnetic complex, whose magnetism has been a long-lasting issue. The outcome of a variety of experimental studies (on magnetic susceptibility, heat capacity, magnetization, spin gap and INS) reported many different J values depending on the fitting ladder model used. From all available experimental data, one can infer that CuHpCl is a very complex system with many competing microscopic magnetic J(AB) interactions that lead to its overall antiferromagnetic behavior. A first-principles bottom-up study of CuHpCl is thus necessary in order to fully disentangle its magnetism. Here we incorporate data from ab initio computations providing the magnitude of the J(AB) interactions to investigate the microscopic magnetic couplings in CuHpCl and, ultimately, to understand the macroscopic magnetic behavior of this crystal. Strikingly, the resulting magnetic topology can be pictured as a 3D network of interacting squared plaquette magnetic building blocks, which does not agree with the suggested ladder motif (with uniform rails) that arises from direct observation of the crystal packing. The computed magnetic susceptibility, heat capacity and magnetization data show good agreement with the experimental data. In spite of this agreement, only the calculated magnetization data are used to discriminate between the different spin regimes in CuHpCl, namely gapped singlet, partially polarized and fully polarized phases. Additional analysis of the magnetic wavefunction enables the conclusion that long-range spin correlation can be discarded as being responsible for the partially polarized phase, whose magnetic response is in fact due to the complex interplay of the magnetic moments in the 3D magnetic topology.
机译：Cu-2（1,4-二氮杂环庚烷）（2）Cl-4（CuHpCl）晶体是一种分子过渡金属反铁磁配合物，其磁性一直是一个持久的问题。各种实验研究的结果（关于磁化率、热容、磁化强度、自旋间隙和INS）报告了许多不同的J值，这取决于所使用的拟合阶梯模型。从所有可用的实验数据可以推断，CuHpCl是一个非常复杂的系统，具有许多相互竞争的微观磁J（AB）相互作用，导致其整体反铁磁行为。因此，有必要对CuHpCl进行第一性原理自底向上的研究，以便完全解开其磁性。在这里，我们结合了从头算计算的数据，提供了J（ab）相互作用的大小，以研究CuHpCl中的微观磁耦合，并最终理解这种晶体的宏观磁行为。引人注目的是，由此产生的磁拓扑可以被描绘成相互作用的方形方格磁性积木的3D网络，这与直接观察晶体堆积产生的阶梯图案（具有均匀轨道）不一致。计算的磁化率、热容和磁化强度数据与实验数据吻合良好。尽管存在这种一致性，但仅使用计算的磁化数据来区分CuHpCl中的不同自旋状态，即间隙单重态、部分极化和完全极化相。通过对磁波函数的进一步分析，可以得出这样的结论：长程自旋关联可以被认为是部分极化相位的原因，而部分极化相位的磁响应实际上是由于三维磁拓扑中磁矩的复杂相互作用。

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    Jornet-Somoza J.; Cosi F.; Fumanal M.; Deumal M.;

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    Univ Barcelona Dept Ciencia Mat &

    Quim Fis Seccio Quim Fis Marti i Franques 1 E-08820 Barcelona Spain;

    Univ Barcelona Dept Ciencia Mat &

    Quim Fis Seccio Quim Fis Marti i Franques 1 E-08820 Barcelona Spain;

    Univ Barcelona Dept Ciencia Mat &

    Quim Fis Seccio Quim Fis Marti i Franques 1 E-08820 Barcelona Spain;

    Univ Barcelona Dept Ciencia Mat &

    Quim Fis Seccio Quim Fis Marti i Franques 1 E-08820 Barcelona Spain;

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  • 中图分类 化学;无机化学;
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