Structural stability, electronic structure and mechanical properties
of 4d Transition metal nitrides TMN (TM= Ru, Rh, Pd)
a,*, G. Sudha Priyangaa, M.Kavithaa, S.Puvaneswarib
Department of physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019, India
Department of physics, E.M.G.Yadava Women’s College, Madurai,Tamilnadu-625 014, India
Department of physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203. India.
Ab initio calculations are performed to investigate the structural stability, electronic structure
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 for all the 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.