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Title: Electronic and magnetic structure of RScO{sub 3} (R=Sm,Gd,Dy) from x-ray spectroscopies and first-principles calculations

Abstract

The electronic structures of SmScO{sub 3}, GdScO{sub 3}, and DyScO{sub 3} are investigated by means of x-ray photoelectron spectroscopy, x-ray emission spectroscopy (XES), and x-ray absorption spectroscopy (XAS). A strong hybridization between Sc 3d and O 2p is found, and a contribution of the rare-earth 5d states to this hybridization is not excluded. The band gaps of the compounds are determined by combining XES and XAS measurements. For SmScO{sub 3}, GdScO{sub 3}, and DyScO{sub 3} the band gaps were determined to be 5.6, 5.8, and 5.9 eV, respectively. Magnetization versus temperature measurements reveal antiferromagnetic coupling at 2.96 (SmScO{sub 3}), 2.61 (GdScO{sub 3}), and 3.10 K (DyScO{sub 3}). For DyScO{sub 3} a Rietveld refinement of a 2 K neutron-diffraction data set gives the spin arrangement of Dy in the Pbnm structure (Shubnikov group: Pb{sup '}n{sup '}m{sup '})

Authors:
; ; ;  [1]; ; ;  [2];  [3]; ;  [4];  [5];  [6]
  1. Department of Physics, University of Osnabrueck, D-49069 Osnabrueck (Germany)
  2. Institute of Ion Beam Physics and Materials Research, Forschungszentrum Dresden-Rossendorf, P.O. Box 51 01 19, D-01314 Dresden (Germany)
  3. Laboratoire de Physique des Milieux Denses, Unversite Paul Verlaine, 1 Boulevard Arago, F-57078 Metz (France)
  4. Department of Magnetism, Hahn-Meitner-Institut, Berlin, Glienicker Strasse 100, 14109 Berlin (Germany)
  5. Institute for Crystal Growth, Max-Born-Street 2, D-12489 Berlin (Germany)
  6. Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
Publication Date:
OSTI Identifier:
21192557
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 79; Journal Issue: 12; Other Information: DOI: 10.1103/PhysRevB.79.125114; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION SPECTROSCOPY; ANTIFERROMAGNETISM; COUPLING; DYSPROSIUM COMPOUNDS; ELECTRONIC STRUCTURE; EMISSION SPECTRA; EMISSION SPECTROSCOPY; ENERGY GAP; GADOLINIUM COMPOUNDS; MAGNETIC PROPERTIES; MAGNETIZATION; NEUTRON DIFFRACTION; ORTHORHOMBIC LATTICES; OXYGEN COMPOUNDS; RARE EARTHS; SAMARIUM COMPOUNDS; SCANDIUM COMPOUNDS; SIMULATION; SPIN; TEMPERATURE RANGE 0000-0013 K; X RADIATION; X-RAY PHOTOELECTRON SPECTROSCOPY; X-RAY SPECTRA; X-RAY SPECTROSCOPY

Citation Formats

Raekers, M, Bartkowski, S, Prinz, M, Neumann, M, Kuepper, K, Potzger, K, Zhou, S, Postnikov, A V, Arulraj, A, Stuesser, N, Uecker, R, and Yang, W L. Electronic and magnetic structure of RScO{sub 3} (R=Sm,Gd,Dy) from x-ray spectroscopies and first-principles calculations. United States: N. p., 2009. Web. doi:10.1103/PHYSREVB.79.125114.
Raekers, M, Bartkowski, S, Prinz, M, Neumann, M, Kuepper, K, Potzger, K, Zhou, S, Postnikov, A V, Arulraj, A, Stuesser, N, Uecker, R, & Yang, W L. Electronic and magnetic structure of RScO{sub 3} (R=Sm,Gd,Dy) from x-ray spectroscopies and first-principles calculations. United States. doi:10.1103/PHYSREVB.79.125114.
Raekers, M, Bartkowski, S, Prinz, M, Neumann, M, Kuepper, K, Potzger, K, Zhou, S, Postnikov, A V, Arulraj, A, Stuesser, N, Uecker, R, and Yang, W L. Sun . "Electronic and magnetic structure of RScO{sub 3} (R=Sm,Gd,Dy) from x-ray spectroscopies and first-principles calculations". United States. doi:10.1103/PHYSREVB.79.125114.
@article{osti_21192557,
title = {Electronic and magnetic structure of RScO{sub 3} (R=Sm,Gd,Dy) from x-ray spectroscopies and first-principles calculations},
author = {Raekers, M and Bartkowski, S and Prinz, M and Neumann, M and Kuepper, K and Potzger, K and Zhou, S and Postnikov, A V and Arulraj, A and Stuesser, N and Uecker, R and Yang, W L},
abstractNote = {The electronic structures of SmScO{sub 3}, GdScO{sub 3}, and DyScO{sub 3} are investigated by means of x-ray photoelectron spectroscopy, x-ray emission spectroscopy (XES), and x-ray absorption spectroscopy (XAS). A strong hybridization between Sc 3d and O 2p is found, and a contribution of the rare-earth 5d states to this hybridization is not excluded. The band gaps of the compounds are determined by combining XES and XAS measurements. For SmScO{sub 3}, GdScO{sub 3}, and DyScO{sub 3} the band gaps were determined to be 5.6, 5.8, and 5.9 eV, respectively. Magnetization versus temperature measurements reveal antiferromagnetic coupling at 2.96 (SmScO{sub 3}), 2.61 (GdScO{sub 3}), and 3.10 K (DyScO{sub 3}). For DyScO{sub 3} a Rietveld refinement of a 2 K neutron-diffraction data set gives the spin arrangement of Dy in the Pbnm structure (Shubnikov group: Pb{sup '}n{sup '}m{sup '})},
doi = {10.1103/PHYSREVB.79.125114},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 12,
volume = 79,
place = {United States},
year = {2009},
month = {3}
}