结晶水诱导CuCl2中磁激活轨道的翻转
Crystal water induced switching of magnetically active orbitals in CuCl2
摘要：
CuCl 2 *2（H2 O）脱水为CuCl 2导致磁性和基态的急剧变化。结合密度泛函的电子结构和模型计算与化学测量，我们揭示了这一意外事件的微观起源-结晶水驱动的磁活性轨道的切换。这种切换的结果在一个基本的变化，从一个三维的反铁磁耦合制度的准一维行为。CuCl_2可以很好地描述为一个J_1-J_2的受抑海森堡链，其铁磁交换为J_1，J_2/J_1 ~ -1.5，并预测了其螺旋基态.
英文摘要：
The dehydration of CuCl2*2(H2O) to CuCl2 leads to a dramatic change in magnetic behavior and ground state. Combining density functional electronic structure and model calculations with thermodynamical measurements we reveal the microscopic origin of this unexpected incident -- a crystal water driven switching of the magnetically active orbitals. This switching results in a fundamental change of the coupling regime from a three-dimensional antiferromagnet to a quasi one-dimensional behavior. CuCl2 can be well described as a frustrated J1-J2 Heisenberg chain with ferromagnetic exchange J1 and J2/J1 ~ -1.5 for which a helical ground state is predicted.
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