论文标题
边缘共享高旋转$ d^7 $化合物中的磁性耦合
Magnetic Couplings in Edge-Sharing High-Spin $d^7$ Compounds
论文作者
论文摘要
高旋转$ D^7 $ CO（II）化合物最近被确定为实现高度各向异性和债券依赖性耦合的平台，例如量子型型模型（例如著名的Kitaev模型）。为了评估这一潜力，我们考虑了对理想边缘共享键的磁交换的所有对称性允许的贡献。尽管Ab-Initio和群集多体计算的结合，我们得出结论，依赖键的耦合通常被抑制，而有利于海森贝格交换实际材料。讨论了几种突出材料的后果，包括Na $ _2 $ CO $ _2 $ TEO $ _6 $和BACO $ _2 $（ASO $ _4 $）$ _ 2 $。
High-spin $d^7$ Co(II) compounds have recently been identified as possible platforms for realising highly anisotropic and bond-dependent couplings featured in quantum-compass models such as the celebrated Kitaev model. In order to evaluate this potential, we consider all symmetry-allowed contributions to the magnetic exchange for ideal edge-sharing bonds. Though a combination of ab-initio and cluster many-body calculations we conclude that bond-dependent couplings are generally suppressed in favor of Heisenberg exchange for real materials. Consequences for several prominent materials including Na$_2$Co$_2$TeO$_6$ and BaCo$_2$(AsO$_4$)$_2$ are discussed.
