First-principle studies of structural, optical and thermophysical properties of TiNiSn.

We have reported structural, optical and thermophysical properties of TiNiSn using density functional theory. We have considered non-magnetic states to check the stable structure. It is found that the TiNiSn is stable in cubic state. Various optical properties viz refractive index, reflectivity etc and various thermophysical properties viz. Debye temperature, isothermal coefficients, heat capacity, entropy and volume etc at high temperature and high pressures are studied for the first time in case of TiNiSn. Our reported results on thermophysical properties ensures the Debye T3 law and Dulong Petit limit of TiNiSn at high temperatures and high pressures. Moreover, our results on optical properties further accelerate the study of thermoelectric properties of TiNiSn also. [ABSTRACT FROM AUTHOR]