First-principles study of the double perovskites Sr$_2$XOsO$_6$ (X = Li, Na, Ca) for spintronics applications

Bulletin of materials science

ASIF MEHMOOD³  G MURTAZA¹  S H KHAN²  S HUSSAIN²  M FAIZAN²  A KHAN²  R KHENATA⁴ 

[1] Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar 25120, Pakistan$$Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar 25120, PakistanMaterials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar 25120, Pakistan$$;Department of Physics, University of Peshawar, Peshawar 25120, Pakistan$$Department of Physics, University of Peshawar, Peshawar 25120, PakistanDepartment of Physics, University of Peshawar, Peshawar 25120, Pakistan$$;College of Engineering, Chemical Engineering Department, King Saud University, Riyadh 11451, Saudi Arabia$$College of Engineering, Chemical Engineering Department, King Saud University, Riyadh 11451, Saudi ArabiaCollege of Engineering, Chemical Engineering Department, King Saud University, Riyadh 11451, Saudi Arabia$$;Laboratoire de Physique Quantique et de Modélisation Mathématique, Département de Technologie, Université de Mascara, Mascara 29000, Algeria$$Laboratoire de Physique Quantique et de Modélisation Mathématique, Département de Technologie, Université de Mascara, Mascara 29000, AlgeriaLaboratoire de Physique Quantique et de Modélisation Mathématique, Département de Technologie, Université de Mascara, Mascara 29000, Algeria$$

关键词: Double perovskite;    FP-LAPW;    Hubbard U;    half-metallic;    spintronics.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

We investigated double perovskite compounds of the form Sr$_2$XOsO$_6$ (X = Li, Na, Ca) using the fullpotential linearized augmented plane wave (FP-LAPW) method. For the exchange-correlation energy, Wu andCohen 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 structuralparameters 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 $+$ Uapproach 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 applicationsin spintronics devices.

【 授权许可】

Unknown