The effect of 4d states based full Heusler alloy on the electronic and magnetic properties of new half metallic ferromagnetism: DFT+U study |
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| Institution: | 1. Laboratory of Technology and Solid''s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000, Algeria;2. Mustapha Stambouli University, BP 305, Mascara 29000, Algeria;1. Laboratoire des Matériaux Magnétiques, Département de Physique, Faculté des Sciences, Université Djilali LIABES de Sidi-Bel-Abbès, Sidi Bel Abbes 22000, Algeria;2. Laboratory of Technology and Solid''s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000, Algeria;1. Département de SM, Institue des Sciences et des Technologies, Centre Universitaire de Tissemsilt, Tissemsilt 38000, Algeria;2. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département deTechnologie, Université de Mascara, Mascara 29000, Algeria;3. Faculty of Sciences, Department of Physics, Dr. Tahar Moulay University of Saida, Saida 20000, Algeria;4. Department of Physics, Pachhunga University College, Aizawl 796001, India;5. Department of Physics, Islamic University of Science and Techonology, Awantipora, Jammu and Kashmir 192122, India;6. Laboratoire d’étude des Matériaux & Istrumentations Optiques, Physics Department, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algeria;7. Laboratoire de Physique des Rayonnements, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria;8. Department of Instrumentation and Control Engineering, Faculty of Mechanical Engineering, CTU in Prague, Technicka 4, Prague 6 166 07, Czech Republic;9. Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, Kuala Lumpur 50603, Malaysia;10. Physics department, College of Science, Basrah University, Basrah, Iraq;11. Iraq University College (IUC), Al-Estiqlal St., Basrah, Iraq |
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| Abstract: | A full heusler alloy Ru2MoSb is studied using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Structural, electronic and magnetic properties are investigated for this material. We have used the generalized gradient approximation of Perdew, Burke, and Ernzerh (GGA-PBE), the GGA+U and the modified Becke–Johnson potential of GGA+U (mBJ-GGA+U) to model exchange correlation potential. The Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for both 4d elements Ru and Mo.For both approximations GGA+U and mBJ- GGA+U, density of states and band structure reveal that our compound has a half-metallic character. Magnetic properties show that Ru2MoSb is ferromagnetic with an integer magnetic moment of 3 µB which is in good agreement with the Slater–Pauling rule. The half-metallicity of Ru2MoSb is stable under lattice constant changes which makes it a potential contender for spintronic applications.The negative values of the cohesion energy and the formation energy indicate that our Heusler alloy can be synthesized and stabilized experimentally. |
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