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

doi:10.1007/s11467-011-0201-4

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

CAS - Institute of Physics

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	429-434
Number of pages	6
Journal	Frontiers of Physics
Volume	7
Issue number	4
DOIs	https://doi.org/10.1007/s11467-011-0201-4
Publication status	Published - Aug 2012
Externally published	Yes

Keywords

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

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10.1007/s11467-011-0201-4

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title = "Electronic structure of YMn 2O 5 studied by EELS and first-principles calculations",

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.",

keywords = "GGA+U, YMn O, electron energy-loss spectra, electronic structure, multiferroics",

author = "Zhen Chen and Xiao, {Rui Juan} and Chao Ma and Qin, {Yuan Bin} and Shi, {Hong Long} and Wang, {Zhi Wei} and Song, {Yuan Jun} and Zhen Wang and Tian, {Huan Fang} and Yang, {Huai Xin} and Li, {Jian Qi}",

year = "2012",

month = aug,

doi = "10.1007/s11467-011-0201-4",

language = "English",

volume = "7",

pages = "429--434",

journal = "Frontiers of Physics",

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TY - JOUR

T1 - Electronic structure of YMn 2O 5 studied by EELS and first-principles calculations

AU - Chen, Zhen

AU - Xiao, Rui Juan

AU - Ma, Chao

AU - Qin, Yuan Bin

AU - Shi, Hong Long

AU - Wang, Zhi Wei

AU - Song, Yuan Jun

AU - Wang, Zhen

AU - Tian, Huan Fang

AU - Yang, Huai Xin

AU - Li, Jian Qi

PY - 2012/8

Y1 - 2012/8

N2 - 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.

AB - 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.

KW - GGA+U

KW - YMn O

KW - electron energy-loss spectra

KW - electronic structure

KW - multiferroics

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U2 - 10.1007/s11467-011-0201-4

DO - 10.1007/s11467-011-0201-4

M3 - Article

AN - SCOPUS:84865472567

SN - 2095-0462

VL - 7

SP - 429

EP - 434

JO - Frontiers of Physics

JF - Frontiers of Physics

IS - 4

ER -

Electronic structure of YMn ₂O ₅ studied by EELS and first-principles calculations

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Keywords

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