First principle study of spintronic properties for double perovskites Ba2XMoO6 with X=V,Cr and Mn |
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| Affiliation: | 1. Laboratory of Technology and Solid Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria;2. Department of Electrical Engineering, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria;1. Laboratory of Surface and Interface Studies of Solid Materials, Department of Physics, Faculty of Science, Setif University 1, Setif 19000, Algeria;2. LMSE Laboratory, University of Bachir Ibrahimi, 34265 Bordj-Bou-Arreridj, Algeria;3. Research Unit on Emerging Materials (RUEM), University of Ferhat Abbas, Setif 01, 19000 Algeria;4. Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000 Setif, Algeria;5. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;6. Laboratory of Study of Materials and Optical Instrumentations, Department Materials and Sustainable Development, Faculty of Exact Science, Djillali Liabes University, Sidi Bel Abbes 22000, Algeria;1. School of Science, Chongqing University of Technology, Chongqing 400054, People''s Republic of China;2. Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, Kitakyushu, Fukuoka, 808–0196, Japan;1. Department of Physics, Hazara University Mansehra, KPK 25000, Pakistan;2. University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;3. Department of Physics, Islamia College University, Peshawar 25000, Pakistan;4. College of Engineering, Chemical Engineering Department, King Saud University Riyadh, Saudi Arabia;5. LPQ3M Laboratory, Faculty of Science and Technology, University of Mascara, Algeria;6. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;7. Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan;1. Beijing Computational Science Research Center, 3 Heqing Road, Beijing 100084, China;2. Department of Physics, Pachhunga University College, Aizawl 796-001, Mizoram, India;3. Department of Physics, Mizoram University, Aizawl 796-004, Mizoram, India;4. International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba 305-0044, Japan;5. Condensed Matter Physics Research Center, Butwal-13, Rupandehi, Lumbini, Nepal;1. Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture Faisalabad, Faisalabad, 38040, Pakistan;2. Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh, 11671, Saudi Arabia;3. Department of Chemistry, University of Agriculture Faisalabad, Faisalabad, 38040, Pakistan |
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| Abstract: | Cubic double perovskites Ba2XMoO6 (X=V, Cr and Mn) compounds are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the frame work of density functional theory (DFT). The structural, electronic and magnetic properties are calculated by using the Generalized Gradient Approximation (GGA), GGA+U and modified Becke–Johnson mBJ-GGA. Density of States and band structure results reveal a similar half-metallic ferromagnetic ground state for Ba2CrMoO6. Whereas, a metallic ferromagnetic character is predicted for Ba2VMoO6 and a matching metallic ferromagnetic ground state is obtained for Ba2MnMoO6. The mBJ calculations yield a better energy-gap than the GGA and GGA+U methods. |
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| Keywords: | Double perovskite Half-metallic ferromagnetic FP-LAPW method Mbj |
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