Structural and electronic properties of superconducting Heusler alloy Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$: \textit{Ab initio} approach

TL;DR

This study uses ab initio calculations to explore how Nb doping affects the structural, electronic, and superconducting properties of Ni2Nb1+xSn1-x alloys, revealing phase transformations and changes in density of states.

Contribution

It provides new insights into the doping-induced structural transformations and electronic property variations in Ni2Nb1+xSn1-x superconducting alloys using first-principles methods.

Findings

Ni2NbSn and Ni2Nb1.25Sn0.75 remain structurally stable.

Ni2Nb1.5Sn0.5 undergoes tetragonal distortion from cubic phase.

Density of states at Fermi level increases with Nb doping.

Abstract

Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna \textit{ab initio} simulation package (VASP) within generalized gradient approximation (GGA) for the exchange-correlation functional has been used. In this article, it is reported that though Ni$_{2}$NbSn and Ni$_{2}$Nb$_{1.25}$Sn$_{0.75}$ have no structural transformation, Ni$_{2}$Nb$_{1.5}$Sn$_{0.5}$ can transform to tetragonal structure from cubic L2$_{1}$ phase. The cubic lattice parameter decreases with Nb doping at Sn sites in off-stoichiometric alloys. The alloys are in paramagnetic phase in all the structures. The hybridization between Ni and Nb 3d states triggers the tetragonal distortion. Due to Nb doping in cubic L2$_{1}$ phase, there is a significant change in total density of states (DOSs) at Fermi energy (E$_{F}$) (N(E$_{F}$)). N(E$_{F}$) increases with increasing Nb doping. But, N(E$_{F}$) decreases during structural transformation of Ni$_{2}$Nb$_{1.5}$Sn$_{0.5}$. The superconducting critical temperature (T$_{C}$) also changes with Nb doping in cubic phase and tetragonal distortion because T$_{C}$ very much depends on N(E$_{F}$).