Unusual layered order and charge disproportionation in double perovskite Ca2FeMnO6

27 Apr 2018 Yang Ke Khomskii D. I. Wu Hua

While double perovskites A2BB'O6, if ordered, usually form a rock-salt-type structure with a checkerboard B/B' ordering, it is surprising that Ca2FeMnO6 has alternate FeO2 and MnO2 layers in its perovskite structure. Here we demonstrate, using density functional calculations, that this unusual layered ordering facilitates, and is largely helped by, the Fe3+-Fe5+ charge disproportionation (CD) of the formal Fe4+ ions, which would otherwise be frustrated in the common rock salt structure... (read more)

PDF Abstract
No code implementations yet. Submit your code now