Valence band electronic structure of Nd1-xYxMnO3 using X-ray absorption, photoemission and GGA plus U calculations

Balasubramanian, Padmanabhan and Nair, Harikrishnan S and Tsai, H M and Bhattacharjee, S and Liu, MT and Yadav, Ruchika and Chiou, JW and Lin, HJ and Pi, TW and Tsai, MH and Elizabeth, Suja and Pao, CW and Wang, BY and Chuang, CH and Pong, WF (2013) Valence band electronic structure of Nd1-xYxMnO3 using X-ray absorption, photoemission and GGA plus U calculations. In: JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 189 . pp. 51-55.

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Abstract

The electronic structures of Nd1-xYxMnO3 (x=0-0.5) were studied using X-ray absorption near-edge structure (XANES) at the Mn L-3,L-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,L-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. (C) 2013 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Publication:	JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
Publisher:	ELSEVIER SCIENCE BV
Additional Information:	Copyright for this article belongs to the ELSEVIER SCIENCE BV, NETHERLANDS
Keywords:	X-ray absorption; Photoemission; Density of states; Strongly correlated systems
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	17 Feb 2014 11:02
Last Modified:	17 Feb 2014 11:02
URI:	http://eprints.iisc.ac.in/id/eprint/48391

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