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Article Dans Une Revue Solid State Communications Année : 2014

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

H.M. Tsai
  • Fonction : Auteur
Yves Joly
Suja Elizabeth
  • Fonction : Auteur
B.R. Sekhar
  • Fonction : Auteur
C. W. Pao
  • Fonction : Auteur
W. F. Pong
  • Fonction : Auteur

Résumé

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 Mn4p, Mn3d and O2p 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 Mn4p and O2p 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.
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Dates et versions

hal-00965000 , version 1 (24-03-2014)

Identifiants

Citer

P. Balasubramanian, Ruchika Yadav, Harikrishnan A. Nair, H.M. Tsai, Yves Joly, et al.. Electronic structure of Nd1 xYxMnO3 from Mn K edge absorption spectroscopy and DFT methods. Solid State Communications, 2014, 181, pp.50. ⟨10.1016/j.ssc.2013.11.015⟩. ⟨hal-00965000⟩

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