Crystal structure and magnetic properties of honeycomb-like lattice antiferromagnet p-BIP-V2
Crystal structure and magnetic properties of honeycomb-like lattice antiferromagnet p-BIP-V2
复制标题
蜂窝状晶格反铁磁体p-BIP-V2的晶体结构和磁性能
DOI：
10.1103/physrevb.87.125120
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发表时间：
2013
影响因子：
3.7
通讯作者：
H. Yamaguchi
中科院分区：
文献类型：
--
作者：
藤井 裕;光藤 誠太郎;水崎 隆雄;田中 俊大;菊池 彦光;上野 智弘;松原 明;福田 昭;SangGap Lee;Minchan Gwak;Soonchil Lee;Sergey Vasiliev;T. Shigeoka;H. Yamaguchi
我们成功地合成了一种双自由基晶体-BIP-V [4，4-双（1，5-二苯基Verdazyl-3-yl）联苯]。两种类型的分子间相互作用推导出的自旋密度分布和分子堆积在晶体中，这些相互作用被认为是导致形成蜂窝状晶格。分子轨道计算也表明了这种分子间相互作用的交换网络。分子内的相互作用作为一个对角桥横跨蜂窝晶格，形成一个正方形晶格。通过对孤立的BIP-V分子的磁化率的分析，我们估计分子内反铁磁（AF）相互作用约为8.8 K。我们用量子蒙特卡罗方法分析了晶体的磁化率。因此，两种类型的分子间AF相互作用，和，被发现是几乎可比的，约4.5倍大于分子内的相互作用。因此，我们证实了-BIP-V具有轻微扭曲的蜂窝状晶格。
We successfully synthesized verdazyl biradical crystals of-BIP-V[4,4-bis(1,5-diphenylverdazyl-3-yl)biphenyl]. Two types of intermolecular interactions are deduced from the spin-density distribution and molecular packing in the crystal, and these interactions are considered to result in the formation of a honeycomb lattice. Themolecular orbital calculation also indicated such an exchange network of intermolecular interactions. The intramolecular interaction acts as a diagonal bridge across the honeycomb lattice to form a square lattice. We evaluated the intramolecular antiferromagnetic (AF) interactionto be about 8.8 K from an analysis of the magnetic susceptibility of isolated-BIP-Vmolecules in terms of an isolated1/2 AF dimer. We analyzed the magnetic susceptibility of the crystals using the quantum Monte Carlo method. Consequently, two types of intermolecular AF interactions,and, were found to be almost comparable and about 4.5 times larger than the intramolecular interaction. Thus, we confirmed that-BIP-Vhas a slightly distortedhoneycomb-like lattice.