Structural, Mechanical, Electronic, Optical, and Vibrational Properties of NiThSn: DFT Prediction

Abstract

ABSTRACT The present contribution aims to study the structural, mechanical, dynamic, electronic, optical, and vibrational properties of the NiThSn half‐Heusler compound. We used the density functional theory (DFT) as implemented in the Wien2k software. Our data on the elastic constants indicate that the NiThSn compound is mechanically stable with a small elastic anisotropy. The derived electronic energy band structure reveals that the NiThSn half‐Heusler compound exhibits semiconductor properties with small indirect band gap, with energies of ∼0.325 eV using the TB‐mBJ functional and 0.294 eV using the PBE‐GGA functional, respectively. Furthermore, we interpreted the optical properties, including both real and imaginary parts of the dielectric function as well as the absorption coefficient in the energy range from 0 to 14 eV. The phonon dispersion curve confirms the presence of dynamical stability of the NiThSn compound, with a band gap of ∼0.5 THz between the optical and acoustic branches regions. To the authors' knowledge, no data have been found in the literature on the electronic and optical properties of the NiThSn half‐Heusler compound.