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 h...

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Bibliographic Details
Published in:Powder diffraction 2019-12, Vol.34 (4), p.339-344
Main Authors: Wang, S, Cai, J, Xu, H D, Tao, H L, Cui, Y, Zhang, Z H, Song, B, Liu, S M, M He
Format: Article
Language:English
Subjects:
Crystal structure
Density of states
Electronic structure
Energy
Energy dissipation
Experiments
Ferroelectric materials
Ferroelectricity
Fine structure
First principles
Hybridization
Mathematical analysis
Simulation
Spectrum analysis
Valence
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Summary: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.
ISSN:0885-7156
1945-7413
DOI:10.1017/S0885715619000617