Driving force for martensitic transformation in Ni$_{2}$Mn$_{1+x}$Sn$_{1-x}$

Abstract

The martensitic transformation in Ni$_{2}$Mn$_{1+x}$Sn$_{1-x}$ alloys has been investigated within ab-initio density functional theory. The experimental trend of a martensitic transition happening beyond $x$ = 0.36 is captured within these calculations. The microscopic considerations leading to this are traced to increased Ni-Mn hybridization which results from the Ni atom experiencing a resultant force along a lattice parameter and moving towards the Mn atoms above a critical concentration. The presence of the lone pair electrons on Sn forces the movement of Ni atoms away from Sn. While band Jahn Teller effects have been associated with this transition, we show quantitatively that atleast in this class of compounds they have a minor role.