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

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Abstract

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.

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Acknowledgement

Asif Mehmood extends his sincere appreciations to the Deanship of Scientific Research at King Saud University for funding this Profile Research group (No. RGP-VVP-311).

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Authors and Affiliations

  1. Department of Physics, University of Peshawar, Peshawar, 25120, Pakistan

    M FAIZAN, S H KHAN, A KHAN & S HUSSAIN

  2. Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar, 25120, Pakistan

    G MURTAZA

  3. College of Engineering, Chemical Engineering Department, King Saud University, Riyadh, 11451, Saudi Arabia

    ASIF MEHMOOD

  4. Laboratoire de Physique Quantique et de Modélisation Mathématique, Département de Technologie, Université de Mascara, Mascara, 29000, Algeria

    R KHENATA

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  1. M FAIZAN
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Correspondence to G MURTAZA.

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FAIZAN, M., MURTAZA, G., KHAN, S.H. et al. First-principles study of the double perovskites Sr2XOsO6 (X = Li, Na, Ca) for spintronics applications. Bull Mater Sci 39, 1419–1425 (2016). https://doi.org/10.1007/s12034-016-1288-6

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