Structural and DFT studies on YFeMnO5

Ferromagnetic and ferroelectric oxides of composition REMn2O5 have become known for exhibiting a coupling between those properties. On substitution of Fe in YMn2−xFexO5, the crystal structure is conserved, but the magnetic structure changes and the ferroelectricity disappears. X-ray diffraction measurements on a series of powders with different Fe content were employed to inspect the crystal structure whereas extended X-ray absorption fine structure measurements were done to identify the iron substitution site. Density functional theory calculations of the electronic structure for YMnFeO5 were carried out using the experimentally determined crystal structure data and the FPLO-5 program. Different magnetic structures are studied to determine the type of interaction between the magnetic ions.