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Title: Electronic structures and ferromagnetism of SnO{sub 2} (rutile) doped with double-impurities: First-principles calculations

Abstract

The electronic and magnetic properties of double-impurities-doped SnO{sub 2} (rutile) are explored using first-principles calculations within the generalized gradient approximation to examine their potential use as spintronic system. Calculations are performed for double impurities (M1 and M2) from M1 = Cr, and M2 = Mn, and Re. The origins of ferromagnetism are shown to be different in the two cases. For Sn{sub 1-2x}Cr{sub x}Mn{sub x}O2, the hybridization between Cr-3d and O-2p results in Cr becoming ferromagnetic with a magnetic moment of about 5.0 μ{sub B} per supercell. The Cr-and Mn-doped SnO{sub 2} system exhibits half-metallic ferromagnetism. The strong ferromagnetic couplings between local magnetic moments can be attributed to p-d hybridization. In contrast, in (Cr, Re) codoped TiO{sub 2}, the local magnetic moments of the impurities and their oxidation states agree with the charge transfer between Cr and Re, which would lead to the ferromagnetic through the double-exchange mechanism in transition metal oxides. Since there are two possible couplings between the impurities, we studied both configurations (ferromagnetic and antiferromagnetic (AF)) for double-impurities-doped SnO{sub 2}. Our calculations show that a ferromagnetic alignment of the spins is energetically always more stable than simple AF arrangements, which makes these materials possible candidates for spin injection in spintronic devices.

Authors:
 [1];  [2];  [1];
  1. Département de physique, Laboratoire de Magnétisme et de Physique des Hautes Energie Laboratoire associé URAC12, Faculté des sciences, Université Mohammed V-Agdal, B.P. 9235 Rabat (Morocco)
  2. Laboratoire de Magnétisme, Matériaux Magnétiques, Micro-onde et Céramique. Ecole Normale Supérieure, Université Mohammed V-Agdal, B.P. 9235 Rabat (Morocco)
Publication Date:
OSTI Identifier:
22271285
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 115; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIFERROMAGNETISM; APPROXIMATIONS; CHROMIUM COMPOUNDS; CUBIC LATTICES; DOPED MATERIALS; ELECTRONIC STRUCTURE; FERROMAGNETISM; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MANGANESE COMPOUNDS; RHENIUM COMPOUNDS; RUTILE; SPIN; TIN OXIDES; VALENCE

Citation Formats

Fakhim Lamrani, A., Laboratoire de Magnétisme, Matériaux Magnétiques, Micro-onde et Céramique. Ecole Normale Supérieure, Université Mohammed V-Agdal, B.P. 9235 Rabat, Belaiche, M., Institute of Nanomaterials and Nanotechnology, MAScIR, Benyoussef, A., Institute of Nanomaterials and Nanotechnology, MAScIR, and others, and. Electronic structures and ferromagnetism of SnO{sub 2} (rutile) doped with double-impurities: First-principles calculations. United States: N. p., 2014. Web. doi:10.1063/1.4852475.
Fakhim Lamrani, A., Laboratoire de Magnétisme, Matériaux Magnétiques, Micro-onde et Céramique. Ecole Normale Supérieure, Université Mohammed V-Agdal, B.P. 9235 Rabat, Belaiche, M., Institute of Nanomaterials and Nanotechnology, MAScIR, Benyoussef, A., Institute of Nanomaterials and Nanotechnology, MAScIR, & others, and. Electronic structures and ferromagnetism of SnO{sub 2} (rutile) doped with double-impurities: First-principles calculations. United States. doi:10.1063/1.4852475.
Fakhim Lamrani, A., Laboratoire de Magnétisme, Matériaux Magnétiques, Micro-onde et Céramique. Ecole Normale Supérieure, Université Mohammed V-Agdal, B.P. 9235 Rabat, Belaiche, M., Institute of Nanomaterials and Nanotechnology, MAScIR, Benyoussef, A., Institute of Nanomaterials and Nanotechnology, MAScIR, and others, and. Tue . "Electronic structures and ferromagnetism of SnO{sub 2} (rutile) doped with double-impurities: First-principles calculations". United States. doi:10.1063/1.4852475.
@article{osti_22271285,
title = {Electronic structures and ferromagnetism of SnO{sub 2} (rutile) doped with double-impurities: First-principles calculations},
author = {Fakhim Lamrani, A. and Laboratoire de Magnétisme, Matériaux Magnétiques, Micro-onde et Céramique. Ecole Normale Supérieure, Université Mohammed V-Agdal, B.P. 9235 Rabat and Belaiche, M. and Institute of Nanomaterials and Nanotechnology, MAScIR and Benyoussef, A. and Institute of Nanomaterials and Nanotechnology, MAScIR and others, and},
abstractNote = {The electronic and magnetic properties of double-impurities-doped SnO{sub 2} (rutile) are explored using first-principles calculations within the generalized gradient approximation to examine their potential use as spintronic system. Calculations are performed for double impurities (M1 and M2) from M1 = Cr, and M2 = Mn, and Re. The origins of ferromagnetism are shown to be different in the two cases. For Sn{sub 1-2x}Cr{sub x}Mn{sub x}O2, the hybridization between Cr-3d and O-2p results in Cr becoming ferromagnetic with a magnetic moment of about 5.0 μ{sub B} per supercell. The Cr-and Mn-doped SnO{sub 2} system exhibits half-metallic ferromagnetism. The strong ferromagnetic couplings between local magnetic moments can be attributed to p-d hybridization. In contrast, in (Cr, Re) codoped TiO{sub 2}, the local magnetic moments of the impurities and their oxidation states agree with the charge transfer between Cr and Re, which would lead to the ferromagnetic through the double-exchange mechanism in transition metal oxides. Since there are two possible couplings between the impurities, we studied both configurations (ferromagnetic and antiferromagnetic (AF)) for double-impurities-doped SnO{sub 2}. Our calculations show that a ferromagnetic alignment of the spins is energetically always more stable than simple AF arrangements, which makes these materials possible candidates for spin injection in spintronic devices.},
doi = {10.1063/1.4852475},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 1,
volume = 115,
place = {United States},
year = {2014},
month = {1}
}