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

Published online by Cambridge University Press:  28 August 2019

S. Wang ,
J. Cai ,
H. D. Xu ,
H. L. Tao ,
Y. Cui ,
Z. H. Zhang ,
B. Song ,
S. M. Liu  and
M. He Open the ORCID record for M. He [Opens in a new window]
S. Wang
Affiliation:
School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China
J. Cai
Affiliation:
School of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, China
H. D. Xu
Affiliation:
School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China
H. L. Tao
Affiliation:
School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China
Y. Cui
Affiliation:
School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China
Z. H. Zhang
Affiliation:
School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China
B. Song
Affiliation:
Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China
S. M. Liu
Affiliation:
School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China
M. He*
Affiliation:
School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China
*
a)Author to whom correspondence should be addressed. Electronic mail: heming@djtu.edu.cn
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Abstract

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.

Keywords

electronic structureX-ray diffractionelectron energy-loss spectroscopyfirst-principle calculation
Type
Technical Article
Information
Powder Diffraction , Volume 34 , Issue 4 , December 2019 , pp. 339 - 344
Copyright
Copyright © International Centre for Diffraction Data 2019 

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