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Density functional studies of magneto-optic properties of Sr2GdReO6

, 
Sabah Chami 2
Sabah Chami
, 
Mourad Attallah 3
Mourad Attallah
, 
Mouloud Oumertem 4
Mouloud Oumertem
, 
Djamel Maouche 1
Djamel Maouche
1 Laboratory for Developing New Materials and their Characterizations, University of Setif 1, Algeria
2 Laboratory of Electro-Mechanic Systems (LASEM), National School of Engineers of Sfax (ENIS) Univrsity of Sfax, Sfax, Tunisia
3 Department of Physics, Faculty of Sciences, University of Biskra, Algeria
4 Department of Physics, Faculty of Sciences, University of Msila, Algeria
10.3897/j.moem.4.1.31135
Published 1 May 2018
Communication , Volume 4, Issue 1, 13-19
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Berri S. et al. Density functional studies of magneto-optic properties of Sr2GdReO6 // Modern Electronic Materials. 2018. Vol. 4. No. 1. pp. 13-19.
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Berri S., Chami S., Attallah M., Oumertem M., Maouche D. Density functional studies of magneto-optic properties of Sr2GdReO6 // Modern Electronic Materials. 2018. Vol. 4. No. 1. pp. 13-19.
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TY - JOUR
DO - 10.3897/j.moem.4.1.31135
UR - https://moem.colab.ws/publications/10.3897/j.moem.4.1.31135
TI - Density functional studies of magneto-optic properties of Sr2GdReO6
T2 - Modern Electronic Materials
AU - Berri, Saadi
AU - Chami, Sabah
AU - Attallah, Mourad
AU - Oumertem, Mouloud
AU - Maouche, Djamel
PY - 2018
DA - 2018/05/01
PB - НИТУ МИСИС
SP - 13-19
IS - 1
VL - 4
ER -
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@article{2018_Berri,
author = {Saadi Berri and Sabah Chami and Mourad Attallah and Mouloud Oumertem and Djamel Maouche},
title = {Density functional studies of magneto-optic properties of Sr2GdReO6},
journal = {Modern Electronic Materials},
year = {2018},
volume = {4},
publisher = {НИТУ МИСИС},
month = {May},
url = {https://moem.colab.ws/publications/10.3897/j.moem.4.1.31135},
number = {1},
pages = {13--19},
doi = {10.3897/j.moem.4.1.31135}
}
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Berri, Saadi, et al. “Density functional studies of magneto-optic properties of Sr2GdReO6.” Modern Electronic Materials, vol. 4, no. 1, May. 2018, pp. 13-19. https://moem.colab.ws/publications/10.3897/j.moem.4.1.31135.
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Keywords

Double perovskite
Electronic structure
Half-metallic
magnetic properties
Optical properties

Abstract

The electronic structure and magneto-optic properties of the Sr2GdReO6 double perovskite were investigated using the full-potential linearized augmented plane wave (FPLAPW) method. Exchange correlation effects are treated using the generalized gradient approximations GGA, GGA + U and GGA + U + SOC approachs. At ambient conditions, these calculation predict a half-metallic character for Sr2GdReO6 material. The electronic band structures and density of states demonstrate that Sr2GdReO6 is HM with a magnetic moment of 9 µB/fu and HM flip gap of 1.82 eV. The half metallicity is attributed by the double-exchange interaction mechanism via the Gd(4f)–O(2p)–Re(t2g) π-bounding. These new double perovskite may become ideal candidate material for future spintronic applications. The analysis charge densities show that bonding character as a mixture of covalent and ionic nature. The optical properties are analyzed and the origin of some peaks in the spectra is described. Besides, the dielectric function ε(ω), refractive index n (ω) and extinction coefficient K (ω) for radiation up to 14 eV have also been reported.

References

1.
ANDERSON M., GREENWOOD K., TAYLOR G., POEPPELMEIER K.
Progress in Solid State Chemistry, 1993
2.
Borges R.P., Thomas R.M., Cullinan C., Coey J.M., Suryanarayanan R., Ben-Dor L., Pinsard-Gaudart L., Revcolevschi A.
Journal of Physics Condensed Matter, 1999
3.
Ritter C., Ibarra M.R., Morellon L., Blasco J., García J., Teresa J.M.
Journal of Physics Condensed Matter, 2000
4.
García-Hernández M., Martínez J.L., Martínez-Lope M.J., Casais M.T., Alonso J.A.
Physical Review Letters, 2001
5.
Huang Y., Dass R.I., Xing Z., Goodenough J.B.
Science, 2006
6.
Arulraj A., Ramesha K., Gopalakrishnan J., Rao C.N.
Journal of Solid State Chemistry, 2000
7.
Kobayashi K.-., Kimura T., Tomioka Y., Sawada H., Terakura K., Tokura Y.
Physical Review B, 1999
8.
Fuh H.R., Liu Y.P., Xiao Z.R., Wang Y.K.
Journal of Magnetism and Magnetic Materials, 2014
9.
Carvajal E., Navarro O., Allub R., Avignon M., Alascio B.
Physica Status Solidi (B): Basic Research, 2005
10.
Das H., De Raychaudhury M., Saha-Dasgupta T.
Applied Physics Letters, 2008
11.
31135_B11
12.
Azuma M., Takata K., Saito T., Ishiwata S., Shimakawa Y., Takano M.
Journal of the American Chemical Society, 2005
14.
Kobayashi K.-., Kimura T., Sawada H., Terakura K., Tokura Y.
Nature, 1998
15.
Coey J.M.
Lecture Notes in Physics, 2001
19.
Wu H., Qian Y., Tan W., Kan E., Lu R., Deng K.
Physics Letters, Section A: General, Atomic and Solid State Physics, 2015
20.
Wu H., Ma Y., Qian Y., Kan E., Lu R., Liu Y., Tan W., Xiao C., Deng K.
Solid State Communications, 2014
22.
Wang J., Zhang J., Wang S., Xu K.
Journal of Magnetism and Magnetic Materials, 2013
25.
FAIZAN M., MURTAZA G., KHAN S.H., KHAN A., MEHMOOD A., KHENATA R., HUSSAIN S.
Bulletin of Materials Science, 2016
27.
Baud G., Capestan M. Sur des oxydes ternaires de structure Perovskite contenant du rhenium pentavalent. Bulletin de la Societe Chimique de France. 1969;3608–3612.
28.
Blaha P., Schwarz K., Madsen G.K.H., Kvasnicka D., Luitz J. WIEN2K, an Augmented Plane Wave + Local orbitals program for calculating crystal properties (Karlheinz Schwarz, Technische Universität, Wien, Austria, 2001), ISBN 3-9501031-1-2.
29.
Slater J.C.
Journal of Chemical Physics, 1964
30.
Perdew J.P., Burke K., Ernzerhof M.
Physical Review Letters, 1996
31.
Anisimov V.I., Zaanen J., Andersen O.K.
Physical Review B, 1991
32.
Bantounas I., Goumri-Said S., Benali Kanoun M., Manchon A., Roqan I., Schwingenschlögl U.
Journal of Applied Physics, 2011
33.
Gao H., Llobet A., Barth J., Winterlik J., Felser C., Panthöfer M., Tremel W.
Physical Review B, 2011
36.
Delin A., Eriksson O., Ahuja R., Johansson B., Brooks M.S., Gasche T., Auluck S., Wills J.M.
Physical Review B, 1996
37.
First-Principle Calculations of Half-Metallic Double Perovskite La2BB´O6(B,B´=3d transition metal)
Liu Y.P., Chen S.H., Fuh H.R., Wang Y.K.
Communications in Computational Physics, 2012
40.
Antic B., Mitric M., Rodic D., Zhong Y., Artemov Y., Bogdanovich S., Friedman J.R.
Physical Review B, 1998
44.
Anderson P.W., Hasegawa H.
Physical Review A, 1955
45.
A Quantum Theory of Double Exchange. I
Kubo K., Ohata N.
Journal of the Physical Society of Japan, 2005
47.
Graf T., Felser C., Parkin S.S.
Progress in Solid State Chemistry, 2011