کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5396100 1505741 2013 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Valence band electronic structure of Nd1−xYxMnO3 using X-ray absorption, photoemission and GGA + U calculations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Valence band electronic structure of Nd1−xYxMnO3 using X-ray absorption, photoemission and GGA + U calculations
چکیده انگلیسی
The electronic structures of Nd1−xYxMnO3 (x = 0-0.5) were studied using X-ray absorption near-edge structure (XANES) at the Mn L3,2- and O K-edge along with valence-band photoemission spectroscopy (VB-PES). The systematic increase in white-line intensity of the Mn L3,2-edge with doping, suggests a decrease in the occupancy of Mn 3d orbitals. The O K-edge XANES shows a depletion of unoccupied states above the Fermi energy. The changes in the O K-edge spectra due to doping reflects an increase in the Jahn-Teller distortion. The VB-PES shows broadening of the features associated with Mn 3d and O 2p hybridized states and the shift of these features to a slightly higher binding energy in agreement with our GGA + U calculations. The system shows a net shift of the occupied and unoccupied states away from the Fermi energy with doping. The shift in theoretical site-projected density of states of x = 0.5 composition with respect to x = 0 suggest a subtle change from a charge transfer to Mott-Hubbard type insulator.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 189, August 2013, Pages 51-55
نویسندگان
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