Electronic structure of YMn 2O 5 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*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

The electronic structure of multiferroic YMn 2O 5 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 YMn 2 O 5 could be less than 4 eV. Certain electronic structural features of LaMn 2O 5 have been discussed in comparison with those of YMn 2O 5.

Original languageEnglish
Pages (from-to)429-434
Number of pages6
JournalFrontiers of Physics
Volume7
Issue number4
DOIs
Publication statusPublished - Aug 2012
Externally publishedYes

Keywords

  • GGA+U
  • YMn O
  • electron energy-loss spectra
  • electronic structure
  • multiferroics

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