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首页> 外文期刊>Chemistry: A European journal >The Mechanism of Magnetic Interactions in the Bulk Ferromagnet para-(Methylthio)Phenyl Nitronyl Nitroxide(YUJNEW):A First Principles,Bottom-Up,Theoretical Study
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The Mechanism of Magnetic Interactions in the Bulk Ferromagnet para-(Methylthio)Phenyl Nitronyl Nitroxide(YUJNEW):A First Principles,Bottom-Up,Theoretical Study

机译：大块铁磁体对-（甲硫基）苯基亚硝基氧氮（YUJNEW）中的磁性相互作用机理：第一个原理，自下而上，理论研究

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The mechanism of magnetic interactions in the bulk ferromagnet para-(methylthio)phenyl nitronyl ni-troxide crystal(YUJNEW)has been theoretically reinvestigated,using only data from ab initio calculations and avoiding any a priori assumptions.We first calculate the microscopic magnetic interactions(J_(AB)exchange couplings)between all unique radical pairs in the crystal,and then generate the macroscopic magnetic properties from the energy levels of the corresponding Hei-senberg Hamiltonian.We thus propose a first principles,bottom-up(i.e.micro-to-macro)approach that brings theory and experiment together.We have applied this strategy to study the magnet-ism of YUJNEW using data from the previously reported 298 and 114 K crystal structures,and also data from a 10 K neutron diffraction structure fully reported in this work.The magnetic topology at 298 K is two-dimensional:noninteracting planes,with three different in-plane J_(AB)pair interactions(+0.24,+0.09,and-0.11 cm~(-1))and one numerically negligible(+0.02 cm~(-1))inter-plane J_(AB)interaction.In contrast,the magnetic topology at 114 and 10 K is three-dimensional,with two non-negligible in-plane J_(AB)constants(+0.11 and + 0.07 cm~(-1)at 114 K;+0.22 and +0.07 cm~(-1)at 10 K)and one inter-plane pair interaction(+0.07 cm~(-1)at 114 K;+0.08 cm~(-1)at 10 K).Although this three-dimensional magnetic topology is consistent with YUJNEW being a bulk ferromagnet,there is only a qualitative agreement between computed and experimental magnetic susceptibility %T(T)data at 114 K.However,the experimental xT(T)curve is quantitatively reproduced at 10 K.The heat capacity curve presents a peak at around 0.12 K,close to the estimated experimental peak(0.20 K).
机译：理论上重新研究了大块铁磁体对（甲硫基）苯基亚硝酰硝基氧化物（YUJNEW）中的磁相互作用机理，仅使用从头算的数据并避免了任何先验假设。我们首先计算微观磁相互作用（晶体中所有唯一原子对之间的J_（AB）交换耦合，然后从相应的Hei-senberg哈密顿量的能级产生宏观磁学性质。因此，我们提出了第一个原理，即自下而上-宏）方法，将理论和实验结合在一起。我们已使用先前报道的298和114 K晶体结构的数据，以及10K中子完全报道的10 K中子衍射结构的数据，将这种策略用于研究YUJNEW的磁性。 298 K时的磁拓扑是二维的：非相互作用平面，具有三个不同的面内J_（AB）对相互作用（+ 0.24，+ 0.09和-0.11 cm〜（-1））和一个数相反，在114和10 K时的磁拓扑是三维的，具有两个不可忽略的面内J_（AB）常数（在114 K时为+0.11和+ 0.07 cm〜（-1）;在10 K时为+0.22和+0.07 cm〜（-1））和一个平面间配对相互作用（在114 K时为+0.07 cm〜（-1） ; +0.08 cm〜（-1）at 10 K）。尽管此三维磁拓扑与YUJNEW是块状铁磁体一致，但在114处计算和实验磁化率％T（T）数据之间只有定性的一致K.但是，实验xT（T）曲线在10 K时定量复制。热容曲线在0.12 K左右出现一个峰值，接近估计的实验峰值（0.20 K）。

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