Electronic structure of YMn₂O₅ studied by EELS and first-principles calculations

Abstract

The electronic structure of multiferroic YMn₂O₅ material has been studied by use of the generalized gradient approximation (GGA). The results demonstrate that the oxygen 2p and manganese 3d orbitals are strongly hybridized. Considering the on-site Coulomb interaction U, we performed the GGA+U calculations for 0<U≤8 eV, and it is found that the increase of U could enlarge the band gap and, on the other hand, weaken the Mn–O hybridization. The experimental measurements of the electron energy-loss spectrometry (EELS) exhibit a rich variety of structural features in both O–K edge and Mn–L edges. A theoretical and experimental analysis on the O–K edge suggests that the on-site Coulomb interaction (U) in YMn₂O₅ could be less than 4 eV. Certain electronic structural features of LaMn₂O₅ have been discussed in comparison with those of YMn₂O₅.

Keywords

YMn₂O₅ / multiferroics / electron energy-loss spectra / electronic structure / GGA+U

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