Properties of the antiferromagnetic selenite MnSeO₃ and its non-magnetic analogue ZnSnO₃ from first principles calculations

We report the properties of the antiferromagnetic selenite MnSeO₃ and the non-magnetic analogue ZnSeO₃, based on first principles calculations. These compounds are rare examples of ABO₃ perovskites with a tetravalent A-site and a divalent B-site. The electronic structure is discussed in the context of the bonding and crystal structure. There is cross-gap hybridization between the O p states that form the valence bands of these compounds and the unoccupied p states of Se, reflecting the lone pair physics that leads to the strong off-centering of Se from the perovskite A-site. The G-type antiferromagnetism of MnSeO₃ is a local moment in nature arising from high spin ${Mn}^{2+}$ with short range interactions. Additionally, there is an interesting spin-dependent hybridization of Mn d and O p states analogous to that in colossal magnetoresistance manganites. (paper)