On the absence of a spiral magnetic order in Li2CuO2 with one-dimensional CuO2 ribbon chains

Abstract

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.