Half metallic ferroamgnetism,and transport properties of vacancy ordered double perovskites Rb2(Os/Ir)X6 (X = Cl,Br) for spintronic applications |
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| Affiliation: | 1. Department of Physics, Division of Science and Technology, University of Education, Lahore, Pakistan;2. Materials Simulation Lab, Department of Physics, University of Punjab, Lahore, 5400, Pakistan;3. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia;4. Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia;5. Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, Pakistan;6. Palestinian Ministry of Education and Higher Education, Nablus, Palestine;7. Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University (PNU), P.O. Box 84428, Riyadh, 11671, Saudi Arabia;8. Laboratoire de Microélectronique et Instrumentation (UR 03/13-04), Faculté des Sciences de Monastir, Avenue de l''Environnement, 5000, Monastir, Tunisia;9. Department of Physics, College of Science, Qassim University, P. O. 64, Buraidah, Saudi Arabia;10. Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia;11. Physics Department, College of Arts and Science, Prince Sattam Bin Abdulaziz University, Wadi Addawasir, 11991, Saudi Arabia;12. Physics Department, Faculty of Science, Kafrelsheikh University, Kafrelsheikh, 33516, Egypt |
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| Abstract: | The defected double perovskites, being non-toxic, stable, and capable to exhibit both spin-up (↑) and spin-down (↓) polarizations, are attractive for spintronic devices. In the present article, the role of 5d-electrons of Os and Ir to control the magnetic characteristics of Rb2(Os/Ir)Cl/Br6 is addressed. The structural and magnetic characteristics are investigated using PBEsol-mBJ functional, while thermoelectric behaviors are studied using BoltzTrap code. The computed tolerance factors (0.95/0.98, 0.94/0.96) and formation energies (?2.0/-1.65eV, ?1.70/-1.10eV) confirm the structural and thermodynamic stabilities, respectively. The examination of band structures and density of states have revealed half-metallic ferromagnetic nature, which is further discussed in terms of double exchange model, exchange constants and exchange energies. The presented calculations indicate that underlying hybridization process, exchange energy, and crystal field energy induce ferromagnetism due to electron spin. Furthermore, thermal, and electrical conductivities, power factor, and Seebeck coefficients are computed and discussed to understand the thermoelectric applications. |
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| Keywords: | Spin-orbit coupling Half metallic ferromagnetism Spintronic Transport properties |
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