Electronic topological transitions in Nb < inf > 3 < /inf > X (X = Al, Ga, In, Ge, and Sn) under compression investigated by first principles calculations

Abstract

First principles electronic structure calculations of A-15 type Nb3X (X = Al, Ga, In, Ge, and Sn) compounds are performed at ambient and high pressures. Mechanical stability is confirmed in all the compounds both at ambient as well as under compression from the calculated elastic constants. We have observed four holes and two electron Fermi surfaces (FS) for all the compounds studied and FS nesting feature is observed at M and along X-Γ in all the compounds. A continuous change in the FS topology is observed under pressure in all the compounds which is also reflected in the calculated elastic constants and density of states under pressure indicating the Electronic topological transitions (ETT). The ETT observed at around 21.5 GPa, 17.5 GPa in Nb3Al and Nb3Ga are in good agreement with the anomalies observed by the experiments.