Hauptseite > Publikationsdatenbank > Electronic structure of Nd1−xYxMnO3 from Mn K edge absorption spectroscopy and DFT methods > print

001     201088
005     20210129215625.0
024 7 _ |a 10.1016/j.ssc.2013.11.015
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024 7 _ |a 0038-1098
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024 7 _ |a 1879-2766
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024 7 _ |a WOS:000331634500011
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037 _ _ |a FZJ-2015-03398
041 _ _ |a English
082 _ _ |a 540
100 1 _ |a Balasubramanian, Padmanabhan
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245 _ _ |a Electronic structure of Nd1−xYxMnO3 from Mn K edge absorption spectroscopy and DFT methods
260 _ _ |a New York, NY [u.a.]
|c 2014
|b Elsevier Science
336 7 _ |a Journal Article
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520 _ _ |a 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.
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700 1 _ |a Yadav, Ruchika
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700 1 _ |a Nair, Harikrishnan
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700 1 _ |a Tsai, H. M.
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700 1 _ |a Joly, Y.
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700 1 _ |a Lee, J. F.
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700 1 _ |a Elizabeth, Suja
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700 1 _ |a Sekhar, B. R.
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700 1 _ |a Pao, C. W.
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700 1 _ |a Pong, W. F.
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773 _ _ |a 10.1016/j.ssc.2013.11.015
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