Abstract
Using first-principles density-functional-theory-based calculations, we study the electronic structure and magnetism in a succinate-based hybrid compound Mn(C${}_{4}$H${}_{4}$O${}_{4}$) consisting of both organic and inorganic components. Our study reproduces the two-step ordering of Mn spins, with the first ordering being at the edge-shared layer, followed by the second ordering at the corner-shared Mn layer, in agreement with the recent experimental observations [Saines et al., Phys. Rev. B 82, 144435 (2010)]. The origin of this two-step ordering turned out to be due to differential covalency between Mn and neighboring C and O, in two different Mn layers. This study justifies the applicability of density-functional-theory-based calculations in the description of hybrid compounds.
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