Prediction of Band Structure, Thermodynamic Properties of Quaternary CrVTiAs Heusler Alloy

We present a systematical study of the structural, electronic, and thermodynamic properties of CrVTiAs by using ab-initio calculations. The structural optimization was carried out in three phases viz Y-1, Y-2, Y-3. Energetically Y-1 was found to be stable state. The exchange and correlation was calculated by GGA and GGA+U approximations. The alloy is found to be a half metallic with a magnetic moment of 2 mu B, following Slater-Pauling rule. We predict the thermodynamic properties namely specific heat, thermal expansion coefficient, Gruneisen parameter and Debye temperature in the temperature range 0-900 K and pressure range from 0 to 40 GPa using Quasi harmonic Debye model.