论文标题
双层铬在三甲酯中所有原始堆叠模式的磁性和稳定性
Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides
论文作者
论文摘要
Trihilides铬，CRX $ _3 $（带有X = Cl，Br，I），是一个分层磁性材料的家族，很容易被剥落以提供铁磁单层。当将两层堆叠在一起以形成双层时，层间交换耦合可以根据堆叠序列而成为铁磁或反铁磁性。在这里，我们将基于封闭条件的晶体学参数与第一原理模拟结合在一起，以列举CRX $ _3 $双层中的所有可能的堆叠模式，以保留每一层的空间周期性。我们恢复在散装晶体中观察到的所有配置，并披露堆叠序列，而没有散装的序列，而两层具有相反的手性。根据其相对稳定性对堆叠序列进行排名，并将优先层间磁有序分配给它们。模拟提供了一致的图片，可以将所有当前的实验观察结果构建在散装和去角质CRX $ _3 $晶体上，对未来的测量值有有趣的影响，包括具有非标准堆叠模式的合成双层。
Chromium trihalides, CrX$_3$ (with X = Cl, Br, I), are a family of layered magnetic materials that can be easily exfoliated to provide ferromagnetic monolayers. When two layers are stacked together to form a bilayer the interlayer exchange coupling can be either ferromagnetic or antiferromagnetic depending on the stacking sequence. Here we combine crystallographic arguments based on the close-packing condition with first-principles simulations to enumerate all possible stacking patterns in CrX$_3$ bilayers that preserve the spatial periodicity of each layer. We recover all configurations observed in bulk crystals and disclose stacking sequences with no bulk counterpart where the two layers have opposite chirality. Stacking sequences are ranked according to their relative stability and a preferential interlayer magnetic ordering is assigned to each of them. Simulations provide a consistent picture to frame all current experimental observations on bulk and exfoliated CrX$_3$ crystals, with interesting implications for future measurements, including synthetic bilayers with non-standard stacking patterns.
