First-principles study of the double perovskites Sr2XOsO6 (X = Li, Na, Ca) for spintronics applications

We investigated double perovskite compounds of the form Sr 2 XOsO 6 (X = Li, Na, Ca) using the full-potential linearized augmented plane wave (FP-LAPW) method. For the exchange-correlation energy, Wu and Cohen generalized gradient approximation (WC-GGA), Perdew, Burke and Ernzerhof GGA (PBE-GGA), En...

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Bibliographic Details
Published in:Bulletin of materials science 2016-10, Vol.39 (6), p.1419-1425
Main Authors: FAIZAN, M, MURTAZA, G, KHAN, S H, KHAN, A, MEHMOOD, ASIF, KHENATA, R, HUSSAIN, S
Format: Article
Language:English
Subjects:
Calcium
Chemistry and Materials Science
Crystal structure
Elastic properties
Electrons
Energy
Engineering
Ferromagnetism
First principles
Magnetic properties
Materials Science
Mathematical analysis
Metals
Modulus of elasticity
Optimization
Parameters
Perovskites
Plane waves
Sodium
Spintronics
Tin
Valence band
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Summary:We investigated double perovskite compounds of the form Sr 2 XOsO 6 (X = Li, Na, Ca) using the full-potential linearized augmented plane wave (FP-LAPW) method. For the exchange-correlation energy, Wu and Cohen generalized gradient approximation (WC-GGA), Perdew, Burke and Ernzerhof GGA (PBE-GGA), Engel and Vosko GGA (EV-GGA), and GGA plus Hubbard U-parameter (GGA + U) were used. The calculated structural parameters are in good agreement with the existing experimental results. Calculation of different elastic constants and elastic moduli reveals that these compounds are elastically stable and possess ductile nature. The GGA + U approach yields quite accurate results of the bandgap as compared with the simple GGA schemes. The density of states plot shows that Sr-4d, Os-5d and O-2p states predominantly contribute to the conduction and valence bands. Further, our results regarding to the magnetic properties of these compounds reveal their ferromagnetic nature. In addition, these compounds seem to possess half-metallic properties, making them useful candidates for applications in spintronics devices.
ISSN:0250-4707
0973-7669
DOI:10.1007/s12034-016-1288-6