Valence band electronic structure of Nd1-xYxMnO 3 using X-ray absorption, photoemission and GGA + U calculations

Padmanabhan Balasubramanian, Harikrishnan S. Nair, H. M. Tsai, S. Bhattacharjee, M. T. Liu, Ruchika Yadav, J. W. Chiou, H. J. Lin, T. W. Pi, M. H. Tsai, Suja Elizabeth, C. W. Pao, Bo-Yao Wang, C. H. Chuang, W. F. Pong

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The electronic structures of Nd1-xYxMnO3 (x = 0-0.5) were studied using X-ray absorption near-edge structure (XANES) at the Mn L3,2- and O K-edge along with valence-band photoemission spectroscopy (VB-PES). The systematic increase in white-line intensity of the Mn L3,2-edge with doping, suggests a decrease in the occupancy of Mn 3d orbitals. The O K-edge XANES shows a depletion of unoccupied states above the Fermi energy. The changes in the O K-edge spectra due to doping reflects an increase in the Jahn-Teller distortion. The VB-PES shows broadening of the features associated with Mn 3d and O 2p hybridized states and the shift of these features to a slightly higher binding energy in agreement with our GGA + U calculations. The system shows a net shift of the occupied and unoccupied states away from the Fermi energy with doping. The shift in theoretical site-projected density of states of x = 0.5 composition with respect to x = 0 suggest a subtle change from a charge transfer to Mott-Hubbard type insulator.

Original languageEnglish
Pages (from-to)51-55
Number of pages5
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume189
DOIs
Publication statusPublished - 2013 Oct 1

Fingerprint

X ray absorption
Photoemission
Valence bands
Electronic structure
photoelectric emission
Doping (additives)
Photoelectron spectroscopy
electronic structure
Fermi level
valence
Jahn-Teller effect
x rays
Binding energy
Charge transfer
shift
Chemical analysis
spectroscopy
depletion
binding energy
charge transfer

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry

Cite this

Balasubramanian, Padmanabhan ; Nair, Harikrishnan S. ; Tsai, H. M. ; Bhattacharjee, S. ; Liu, M. T. ; Yadav, Ruchika ; Chiou, J. W. ; Lin, H. J. ; Pi, T. W. ; Tsai, M. H. ; Elizabeth, Suja ; Pao, C. W. ; Wang, Bo-Yao ; Chuang, C. H. ; Pong, W. F. / Valence band electronic structure of Nd1-xYxMnO 3 using X-ray absorption, photoemission and GGA + U calculations. In: Journal of Electron Spectroscopy and Related Phenomena. 2013 ; Vol. 189. pp. 51-55.
@article{cb9977ad6651489f8047c02cb1e5d305,
title = "Valence band electronic structure of Nd1-xYxMnO 3 using X-ray absorption, photoemission and GGA + U calculations",
abstract = "The electronic structures of Nd1-xYxMnO3 (x = 0-0.5) were studied using X-ray absorption near-edge structure (XANES) at the Mn L3,2- and O K-edge along with valence-band photoemission spectroscopy (VB-PES). The systematic increase in white-line intensity of the Mn L3,2-edge with doping, suggests a decrease in the occupancy of Mn 3d orbitals. The O K-edge XANES shows a depletion of unoccupied states above the Fermi energy. The changes in the O K-edge spectra due to doping reflects an increase in the Jahn-Teller distortion. The VB-PES shows broadening of the features associated with Mn 3d and O 2p hybridized states and the shift of these features to a slightly higher binding energy in agreement with our GGA + U calculations. The system shows a net shift of the occupied and unoccupied states away from the Fermi energy with doping. The shift in theoretical site-projected density of states of x = 0.5 composition with respect to x = 0 suggest a subtle change from a charge transfer to Mott-Hubbard type insulator.",
author = "Padmanabhan Balasubramanian and Nair, {Harikrishnan S.} and Tsai, {H. M.} and S. Bhattacharjee and Liu, {M. T.} and Ruchika Yadav and Chiou, {J. W.} and Lin, {H. J.} and Pi, {T. W.} and Tsai, {M. H.} and Suja Elizabeth and Pao, {C. W.} and Bo-Yao Wang and Chuang, {C. H.} and Pong, {W. F.}",
year = "2013",
month = "10",
day = "1",
doi = "10.1016/j.elspec.2013.07.001",
language = "English",
volume = "189",
pages = "51--55",
journal = "Journal of Electron Spectroscopy and Related Phenomena",
issn = "0368-2048",
publisher = "Elsevier",

}

Balasubramanian, P, Nair, HS, Tsai, HM, Bhattacharjee, S, Liu, MT, Yadav, R, Chiou, JW, Lin, HJ, Pi, TW, Tsai, MH, Elizabeth, S, Pao, CW, Wang, B-Y, Chuang, CH & Pong, WF 2013, 'Valence band electronic structure of Nd1-xYxMnO 3 using X-ray absorption, photoemission and GGA + U calculations', Journal of Electron Spectroscopy and Related Phenomena, vol. 189, pp. 51-55. https://doi.org/10.1016/j.elspec.2013.07.001

Valence band electronic structure of Nd1-xYxMnO 3 using X-ray absorption, photoemission and GGA + U calculations. / Balasubramanian, Padmanabhan; Nair, Harikrishnan S.; Tsai, H. M.; Bhattacharjee, S.; Liu, M. T.; Yadav, Ruchika; Chiou, J. W.; Lin, H. J.; Pi, T. W.; Tsai, M. H.; Elizabeth, Suja; Pao, C. W.; Wang, Bo-Yao; Chuang, C. H.; Pong, W. F.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 189, 01.10.2013, p. 51-55.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Valence band electronic structure of Nd1-xYxMnO 3 using X-ray absorption, photoemission and GGA + U calculations

AU - Balasubramanian, Padmanabhan

AU - Nair, Harikrishnan S.

AU - Tsai, H. M.

AU - Bhattacharjee, S.

AU - Liu, M. T.

AU - Yadav, Ruchika

AU - Chiou, J. W.

AU - Lin, H. J.

AU - Pi, T. W.

AU - Tsai, M. H.

AU - Elizabeth, Suja

AU - Pao, C. W.

AU - Wang, Bo-Yao

AU - Chuang, C. H.

AU - Pong, W. F.

PY - 2013/10/1

Y1 - 2013/10/1

N2 - The electronic structures of Nd1-xYxMnO3 (x = 0-0.5) were studied using X-ray absorption near-edge structure (XANES) at the Mn L3,2- and O K-edge along with valence-band photoemission spectroscopy (VB-PES). The systematic increase in white-line intensity of the Mn L3,2-edge with doping, suggests a decrease in the occupancy of Mn 3d orbitals. The O K-edge XANES shows a depletion of unoccupied states above the Fermi energy. The changes in the O K-edge spectra due to doping reflects an increase in the Jahn-Teller distortion. The VB-PES shows broadening of the features associated with Mn 3d and O 2p hybridized states and the shift of these features to a slightly higher binding energy in agreement with our GGA + U calculations. The system shows a net shift of the occupied and unoccupied states away from the Fermi energy with doping. The shift in theoretical site-projected density of states of x = 0.5 composition with respect to x = 0 suggest a subtle change from a charge transfer to Mott-Hubbard type insulator.

AB - The electronic structures of Nd1-xYxMnO3 (x = 0-0.5) were studied using X-ray absorption near-edge structure (XANES) at the Mn L3,2- and O K-edge along with valence-band photoemission spectroscopy (VB-PES). The systematic increase in white-line intensity of the Mn L3,2-edge with doping, suggests a decrease in the occupancy of Mn 3d orbitals. The O K-edge XANES shows a depletion of unoccupied states above the Fermi energy. The changes in the O K-edge spectra due to doping reflects an increase in the Jahn-Teller distortion. The VB-PES shows broadening of the features associated with Mn 3d and O 2p hybridized states and the shift of these features to a slightly higher binding energy in agreement with our GGA + U calculations. The system shows a net shift of the occupied and unoccupied states away from the Fermi energy with doping. The shift in theoretical site-projected density of states of x = 0.5 composition with respect to x = 0 suggest a subtle change from a charge transfer to Mott-Hubbard type insulator.

UR - http://www.scopus.com/inward/record.url?scp=84884630814&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84884630814&partnerID=8YFLogxK

U2 - 10.1016/j.elspec.2013.07.001

DO - 10.1016/j.elspec.2013.07.001

M3 - Article

AN - SCOPUS:84884630814

VL - 189

SP - 51

EP - 55

JO - Journal of Electron Spectroscopy and Related Phenomena

JF - Journal of Electron Spectroscopy and Related Phenomena

SN - 0368-2048

ER -