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Electronic structure of Nd1-xYxMnO3 from Mn K edge absorption spectroscopy and DFT methods

Balasubramanian, Padmanabhan and Yadav, Ruchika and Nair, Harikrishnan S and Tsai, HM and Joly, Y and Lee, JF and Elizabeth, Suja and Sekhar, BR and Pao, CW and Pong, WF (2014) Electronic structure of Nd1-xYxMnO3 from Mn K edge absorption spectroscopy and DFT methods. In: SOLID STATE COMMUNICATIONS, 181 . pp. 50-53.

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Official URL: http://dx.doi.org/10.1016/j.ssc.2013.11.015


The electronic structure of Nd1-xYxMnO3 (x-0-0.5) is studied using x-ray absorption near-edge structure (XANES) spectroscopy at the Mn K-edge along with the DFT-based LSDA+U and real space cluster calculations. The main edge of the spectra does not show any variation with doping. The pre-edge shows two distinct features which appear well-separated with doping. The intensity of the pre-edge decreases with doping. The theoretical XANES were calculated using real space multiple scattering methods which reproduces the entire experimental spectra at the main edge as well as the pre-edge. Density functional theory calculations are used to obtain the Mn 4p, Mn 3d and O 2p density of states. For x=0, the site-projected density of states at 1.7 eV above Fermi energy shows a singular peak of unoccupied e(g) (spin-up) states which is hybridized Mn 4p and O 2p states. For x=0.5, this feature develops at a higher energy and is highly delocalized and overlaps with the 3d spin-down states which changes the pre-edge intensity. The Mn 4p DOS for both compositions, show considerable difference between the individual p(x), p(y) and p(z)), states. For x=0.5, there is a considerable change in the 4p orbital polarization suggesting changes in the Jahn-Teller effect with doping. (C) 2013 Elsevier Ltd. All rights reserved.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to the PERGAMON-ELSEVIER SCIENCE LTD, ENGLAND
Keywords: Strongly correlated systems; Density of states; X-ray absorption
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 11 Apr 2014 10:06
Last Modified: 11 Apr 2014 10:07
URI: http://eprints.iisc.ac.in/id/eprint/48849

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