Structural stability,electronic structure and mechanical properties of 4d transition metal nitrides TMN (TM=Ru,Rh, Pd) |
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| Authors: | R. Rajeswarapalanichamy G. Sudha Priyanga M. Kavitha S. Puvaneswari K. Iyakutti |
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| Affiliation: | 1. Department of Physics, N.M.S.S.V.N College, Madurai, Tamil Nadu 625019, India;2. Department of Physics, E.M.G. Yadava Women’s College, Madurai, Tamil Nadu 625014, India;3. Department of Physics and Nanotechnology, SRM University, Chennai, Tamil Nadu 603203, India |
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| Abstract: | Ab initio calculations are performed to investigate the structural stability, electronic, structural and mechanical properties of 4d transition metal nitrides TMN (TM=Ru, Rh, Pd) for five different crystal structures, namely NaCl, CsCl, zinc blende, NiAs and wurtzite. Among the considered structures, zinc blende structure is found to be the most stable one among all three nitrides at normal pressure. A structural phase transition from ZB to NiAs phase is predicted at a pressure of 104 GPa, 50.5 GPa and 56 GPa for RuN, RhN and PdN respectively. The electronic structure reveals that these nitrides are metallic. The calculated elastic constants indicate that these nitrides are mechanically stable at ambient condition. |
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| Keywords: | C. Ab initio calculations D. Crystal structure D. Electronic structure D. Mechanical properties D. Phase transitions |
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