Study of structural, dynamical, mechanical, and thermal properties of ZrCoSn Half-Heusler compound: DFT approach

Half-Heusler compounds have potential device applications. In this work, we have investigated the structural, dynamical, mechanical, and thermal properties of the ZrCoSn half-Heusler compound using the density functional theory (DFT) method with PBE and PBE+U functionals in the VASP computational software. Based on the estimated values of bond length and ground-state energy, it is found that ZrCoSn is structurally stable. Dynamical stability of ZrCoSn is studied using the phonon dispersion curve. It is found that the considered material has positive phonon frequencies; hence, ZrCoSn is found to be dynamically stable. Mechanical properties of ZrCoSn are estimated based on the estimated values of elastic constants and modulus of rigidity. It is found that ZrCoSn satisfies the Born stability criteria; hence, the considered compound is mechanically stable and has a good mechanical response to stress. Moreover, we have calculated Pugh's ratio and Poisson's ratio of ZrCoSn and found that it has a ductile nature. The moderate thermal properties of the considered compound are found through the analysis of the estimated values of the phonon velocities and Debye temperature. Therefore, based on the predicted physical properties of ZrCoSn half-Heusler compound, it will be used in the field of optoelectronic, mechanical, and thermoelectric devices.