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@ARTICLE{Balasubramanian:201088,
      author       = {Balasubramanian, Padmanabhan and Yadav, Ruchika and Nair,
                      Harikrishnan and Tsai, H. M. and Joly, Y. and Lee, J. F. and
                      Elizabeth, Suja and Sekhar, B. R. and Pao, C. W. and Pong,
                      W. F.},
      title        = {{E}lectronic structure of {N}d1−x{Y}x{M}n{O}3 from {M}n
                      {K} edge absorption spectroscopy and {DFT} methods},
      journal      = {Solid state communications},
      volume       = {181},
      issn         = {0038-1098},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2015-03398},
      pages        = {50 - 53},
      year         = {2014},
      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.},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218},
      pnm          = {54G - JCNS (POF2-54G24)},
      pid          = {G:(DE-HGF)POF2-54G24},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000331634500011},
      doi          = {10.1016/j.ssc.2013.11.015},
      url          = {https://juser.fz-juelich.de/record/201088},
}