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; B. Y. Wang; C. H. Chuang; W. F. Pong

doi:10.1016/j.elspec.2013.07.001

Valence band electronic structure of Nd_1-xY_xMnO 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, B. Y. Wang, C. H. Chuang, W. F. Pong

Department of Physics

Research output: Contribution to journal › Article

2 Citations (Scopus)

Abstract

The electronic structures of Nd_1-xY_xMnO₃ (x = 0-0.5) were studied using X-ray absorption near-edge structure (XANES) at the Mn L_3,2- and O K-edge along with valence-band photoemission spectroscopy (VB-PES). The systematic increase in white-line intensity of the Mn L_3,2-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 language	English
Pages (from-to)	51-55
Number of pages	5
Journal	Journal of Electron Spectroscopy and Related Phenomena
Volume	189
DOIs	https://doi.org/10.1016/j.elspec.2013.07.001
Publication status	Published - 2013 Oct 1

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

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Balasubramanian, P., Nair, H. S., Tsai, H. M., Bhattacharjee, S., Liu, M. T., Yadav, R., Chiou, J. W., Lin, H. J., Pi, T. W., Tsai, M. H., Elizabeth, S., Pao, C. W., Wang, B. Y., Chuang, C. H., & Pong, W. F. (2013). Valence band electronic structure of Nd_1-xY_xMnO ₃ using X-ray absorption, photoemission and GGA + U calculations. Journal of Electron Spectroscopy and Related Phenomena, 189, 51-55. https://doi.org/10.1016/j.elspec.2013.07.001

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, B. Y. ; Chuang, C. H. ; Pong, W. F. / Valence band electronic structure of Nd_1-xY_xMnO 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 Wang, {B. Y.} and Chuang, {C. H.} and Pong, {W. F.}",

year = "2013",

month = oct,

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",

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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, BY, Chuang, CH & Pong, WF 2013, 'Valence band electronic structure of Nd_1-xY_xMnO 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 Nd_1-xY_xMnO 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, B. Y.; 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 journal › Article

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, B. Y.

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.

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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

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