Absence of a spiral magnetic order inLi2CuO2containing one-dimensionalCuO2ribbon chains
Absence of a spiral magnetic order inLi2CuO2containing one-dimensionalCuO2ribbon chains
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含一维 CuO2 带状链的 Li2CuO2 中不存在螺旋磁序
DOI：
10.1103/physrevb.76.220411
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发表时间：
2007
影响因子：
3.7
通讯作者：
M. Whangbo
中科院分区：
文献类型：
--
作者：
H. Xiang;C. Lee;M. Whangbo
基于第一性原理密度泛函理论的电子结构计算以及经典的自旋分析，我们探讨了为什么磁性氧化物Li2CuO2，由CuO2带状链组成的边缘共享CuO4广场，不表现出螺旋磁序。我们的工作表明，由于次近邻链间相互作用，所观察到的共线磁结构变得比自旋螺旋基态仅略不稳定，并且许多状态在能量上与所观察到的共线结构接近简并。这表明Li2CuO2的共线磁结构是由次近邻链间相互作用引起的有序无序的结果。
On the basis of first principles density functional theory electronic structure calculations as well as classical spin analysis, we explored why the magnetic oxide Li2CuO2, consisting of CuO2 ribbon chains made up of edge-sharing CuO4 squares, does not exhibit a spiral-magnetic order. Our work shows that, due to the next-nearest-neighbor interchain interactions, the observed collinear magnetic structure becomes only slightly less stable than the spin-spiral ground state, and many states become nearly degenerate in energy with the observed collinear structure. This suggests that the collinear magnetic structure of Li2CuO2 is a consequence of order-by-disorder induced by next-nearest-neighbor interchain interactions.