Investigations on electronic structure of YMnO3 by electron energy loss spectra and first-principle calculations.

Crystal structure and electronic structure of YMnO₃ were investigated by X-ray diffraction and transmission electron microscopy related techniques. According to the density of states (DOS), the individual interband transitions to energy loss peaks in the low energy loss spectrum were assigned. The hybridization of O 2p with Mn 3d and Y 4d analyzed by the partial DOS was critical to the ferroelectric nature of YMnO₃. From the simulation of the energy loss near-edge structure, the fine structure of O K-edge was in good agreement with the experimental spectrum. The valence state of Mn (+3) in YMnO₃ was determined by a comparison between experiment and calculations. [ABSTRACT FROM AUTHOR]