Journal Article

FZJ-2015-03398

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Electronic structure of Nd1−xYxMnO3 from Mn K edge absorption spectroscopy and DFT methods

Balasubramanian, P. (Corresponding Author) ; Yadav, R. ; Nair, H.FZJ* ; Tsai, H. M. ; Joly, Y. ; Lee, J. F. ; Elizabeth, S. ; Sekhar, B. R. ; Pao, C. W. ; Pong, W. F.

2014
Elsevier Science New York, NY [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.ssc.2013.11.015

Abstract: 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 eg (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 px, py and pz states. For x=0.5, there is a considerable change in the 4p orbital polarization suggesting changes in the Jahn–Teller effect with doping.

Keyword(s): Others (1st) ; Key Technologies (1st) ; Others (1st) ; Condensed Matter Physics (2nd) ; Others (2nd)

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Contributing Institute(s):

1. JCNS-FRM-II (JCNS (München) ; Jülich Centre for Neutron Science JCNS (München) ; JCNS-FRM-II)

Research Program(s):

1. 54G - JCNS (POF2-54G24) (POF2-54G24)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2015

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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