Abstract
We examined the magnetic structures of R2Mn2Se2O (R=LaO, BaF) by evaluating the spin exchange interactions on the basis of density functional theory (DFT) calculations, and compared how they differ from that of the Fe analog (BaF)2Fe2Se2O. In R2Mn2Se2O (R=LaO, BaF), the two-dimensional antiferromagnetic square lattice defined by J1 is spin-frustrated, and the exchange J1 is stronger for (LaO)2Mn2Se2O than for (BaF)2Mn2Se2O by a factor of 1.5 explaining why the magnetic susceptibility maximum occurs at a higher temperature for (LaO)2Mn2Se2O than for (BaF)2Mn2Se2O (360 vs. 210K). We identified two probable reasons why the specific heat anomaly at the long-range antiferromagnetic ordering temperature TN is significantly weaker for R2Mn2Se2O than for (BaF)2Fe2Se2O.
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