TY  - JOUR
AU  - Balasubramanian, Padmanabhan
AU  - Yadav, Ruchika
AU  - Nair, Harikrishnan
AU  - Tsai, H. M.
AU  - Joly, Y.
AU  - Lee, J. F.
AU  - Elizabeth, Suja
AU  - Sekhar, B. R.
AU  - Pao, C. W.
AU  - Pong, W. F.
TI  - Electronic structure of Nd1−xYxMnO3 from Mn K edge absorption spectroscopy and DFT methods
JO  - Solid state communications
VL  - 181
SN  - 0038-1098
CY  - New York, NY [u.a.]
PB  - Elsevier Science
M1  - FZJ-2015-03398
SP  - 50 - 53
PY  - 2014
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000331634500011
DO  - DOI:10.1016/j.ssc.2013.11.015
UR  - https://juser.fz-juelich.de/record/201088
ER  -