Abstract
We systematically investigate the structural and elastic properties of Rh2NbZ (Z = Al, Ga, Sn) through ab initio calculations. We determine the equilibrium lattice parameters in the cubic austenitic phase of Rh2NbZ and observe martensitic structural transitions in all compositions. These transitions are attributed to the lone pair effect of s electrons on the Z element, leading to a paramagnetic ground state for all alloys. In addition, we discover superconducting behavior of Rh2NbZ, as evident from the total density of states plots. Furthermore, we calculate various elastic parameters in cubic phase to understand the structural stability.
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