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 language | English |
|---|---|
| Pages (from-to) | 51-55 |
| Number of pages | 5 |
| Journal | Journal of Electron Spectroscopy and Related Phenomena |
| Volume | 189 |
| DOIs | |
| Publication status | Published - 2013 Oct 1 |
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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
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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 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, 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.
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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
SN - 0368-2048
ER -