Department of Physics, Florida State University, Tallahassee, FL 32310, USA.
Department of Chemical and Biomedical Engineering, FAMU-FSU College of Engineering, Tallahassee, FL 32310, USA.
Chem Commun (Camb). 2019 Sep 24;55(77):11587-11590. doi: 10.1039/c9cc04930d.
The transition in the quantum magnets barlowite, Cu4(OH)6FBr, and claringbullite, Cu4(OH)6FCl is of an order-disorder type, where at ambient temperature interlayer Cu2+ ions are dynamically disordered over three equivalent positions. The disorder becomes static as the temperature is decreased, resulting in a lowering of symmetry. Ab initio density functional theory calculations explain this structural phase transition and provide insights regarding the differences between these two materials.
量子磁体巴罗维特、Cu4(OH)6FBr 和克拉林布利特的转变是一种无序-有序类型，其中在环境温度下，层间 Cu2+ 离子在三个等效位置上动态无序。随着温度的降低，无序变得静态，对称性降低。从头算密度泛函理论计算解释了这种结构相变，并提供了关于这两种材料之间差异的见解。
