Thermodynamic properties of UB6 under high temperature and pressure

First-principles calculations of the crystal structure of the uranium hexaboride (UB6) have been carried out the plane-wave pseudopotential density functional theory method. The quasi-harmonic Debye model is applied to the study of the thermal and vibrational effects. The structural parameters, heat capacities, thermal expansions, Gruneisen parameters and Debye temperatures dependence on the temperature and pressure are obtained in the whole pressure range from 0 to 45 GPa and temperature range from 0 to 1000 K.