Work

Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

Year: 2016

Type: conference-paper

Abstract: We have investigated the semiconducting and piezoelectric properties of bulk MNiSn (M=Ti, Zr, Hf) type a half-Heusler compound with cubic F-43m symmetry by means of density functional theory (DFT). For electron exchange correlation a generalized gradient approximation (GGA) was used. Special attention was paid to establish a most favourble ground state configuration on magnetic as well as non-magnetic ordering. With fully optimized structure the electronic and ferroelectric calculation was performed. The formation of band gap was discussed on the basis of d-d orbital hybridization. Further we have calculated the spontaneous polarization by means of structural deformation.

Source: Journal of Physics Conference Series

DOI: 10.1088/1742-6596/765/1/012005

Authors: D. P. Rai, Sandeep, A. Shankar, Abeer E. Aly, P. K. Patra, R. K. Thapa

Institutions: Mizoram University, North Bengal University, October 6 University, North Eastern Hill University

Language: English

Topic: Heusler alloys: electronic and magnetic properties

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: diamond

Funder: Science and Engineering Research Board

Award: G5442678091