Electronic topological transitions in Nb3X (X = Al, Ga, In, Ge, and Sn) under compression investigated by first principles calculations

Reddy, P V S and V, Kanchana and G, Vaitheeswaran and Modak, P and Verma, A K (2016) Electronic topological transitions in Nb3X (X = Al, Ga, In, Ge, and Sn) under compression investigated by first principles calculations. Journal of Applied Physics, 119. 075901-1. ISSN 0021-8979

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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.

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IITH Creators:

IITH Creators	ORCiD
V, Kanchana	UNSPECIFIED

Item Type:

Article

Additional Information:

The authors would also like to acknowledge IIT-Hyderabad for providing the computational facility. G.V. would like to acknowledge CMSD-UoH for providing the computational facility.

Subjects:

Physics

Divisions:

Department of Physics

Depositing User:

Team Library

Date Deposited:

22 Feb 2016 04:55

Last Modified:

16 Aug 2017 10:28

URI:

http://raiithold.iith.ac.in/id/eprint/2193