Electronic structure of YMn<sub>2</sub>O<sub>5</sub> studied by EELS and first-principles calculations

doi:10.1007/s11467-011-0201-4

Front. Phys.

2012, Vol. 7

Issue (4) : 429-434 https://doi.org/10.1007/s11467-011-0201-4

RESEARCH ARTICLE

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

Zhen Chen, Rui-Juan Xiao, Chao Ma, Yuan-Bin Qin, Hong-Long Shi, Zhi-Wei Wang, Yuan-Jun Song, Zhen Wang, Huan-Fang Tian, Huai-Xin Yang, Jian-Qi Li(

)

Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

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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

Corresponding Author(s): Li Jian-Qi,Email:ljq@aphy.iphy.ac.cn

Issue Date: 01 August 2012

Cite this article:

Rui-Juan Xiao,Chao Ma,Yuan-Bin Qin, et al. Electronic structure of YMn₂O₅ studied by EELS and first-principles calculations[J]. Front. Phys. , 2012, 7(4): 429-434.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-011-0201-4
https://academic.hep.com.cn/fop/EN/Y2012/V7/I4/429

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