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
SN - 0368-2048
ER -