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000201088 1001_ $$0P:(DE-HGF)0$$aBalasubramanian, Padmanabhan$$b0$$eCorresponding Author
000201088 245__ $$aElectronic structure of Nd1−xYxMnO3 from Mn K edge absorption spectroscopy and DFT methods
000201088 260__ $$aNew York, NY [u.a.]$$bElsevier Science$$c2014
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000201088 520__ $$aThe electronic structure of Nd1−xYxMnO3 (x=0–0.5) is studied using x-ray absorption near-edge structure (XANES) spectroscopy at the Mn K-edge along with the DFT-based LSDA+U and real space cluster calculations. The main edge of the spectra does not show any variation with doping. The pre-edge shows two distinct features which appear well-separated with doping. The intensity of the pre-edge decreases with doping. The theoretical XANES were calculated using real space multiple scattering methods which reproduces the entire experimental spectra at the main edge as well as the pre-edge. Density functional theory calculations are used to obtain the Mn 4p, Mn 3d and O 2p density of states. For x=0, the site-projected density of states at 1.7 eV above Fermi energy shows a singular peak of unoccupied eg (spin-up) states which is hybridized Mn 4p and O 2p states. For x=0.5, this feature develops at a higher energy and is highly delocalized and overlaps with the 3d spin-down states which changes the pre-edge intensity. The Mn 4p DOS for both compositions, show considerable difference between the individual px, py and pz states. For x=0.5, there is a considerable change in the 4p orbital polarization suggesting changes in the Jahn–Teller effect with doping.
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000201088 7001_ $$0P:(DE-HGF)0$$aYadav, Ruchika$$b1
000201088 7001_ $$0P:(DE-Juel1)144543$$aNair, Harikrishnan$$b2
000201088 7001_ $$0P:(DE-HGF)0$$aTsai, H. M.$$b3
000201088 7001_ $$0P:(DE-HGF)0$$aJoly, Y.$$b4
000201088 7001_ $$0P:(DE-HGF)0$$aLee, J. F.$$b5
000201088 7001_ $$0P:(DE-HGF)0$$aElizabeth, Suja$$b6
000201088 7001_ $$0P:(DE-HGF)0$$aSekhar, B. R.$$b7
000201088 7001_ $$0P:(DE-HGF)0$$aPao, C. W.$$b8
000201088 7001_ $$0P:(DE-HGF)0$$aPong, W. F.$$b9
000201088 773__ $$0PERI:(DE-600)1467698-9$$a10.1016/j.ssc.2013.11.015$$gVol. 181, p. 50 - 53$$p50 - 53$$tSolid state communications$$v181$$x0038-1098$$y2014
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