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

24th Condensed Matter Days National Conference

Rai, D.P.^1 ; Sandeep^2 ; Shankar, A.^3 ; Aly, Abeer E.^4 ; Patra, P.K.^5 ; Thapa, R.K.^2

Department of Physics, Pachhunga University College, Aizawl

796001, India^1

Department of Physics, Mizoram University, Aizawl

796009, India^2

Department of Physics, North Bengal University, Siliguri, Darjeeling

734013, India^3

Faculty of Information System and Computer Science, October 6 University Cairo, Egypt^4

Faculty in Centre for Science Education, NEHU Shillong, 794022, India^5

关键词: First-principles study;    Generalized gradient approximations;    Ground state configuration;    Half-Heusler compound;    Optimized structures;    Piezoelectric property;    Spontaneous polarizations;    Structural deformation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/765/1/012005/pdf
DOI  :  10.1088/1742-6596/765/1/012005

来源: IOP

【 摘 要 】

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.