Structural, elastic, electronic and thermodynamic properties of ZrB2 under high-pressure: First-principle study

The structure of ZrB2 under high-pressure was predicted by Particle Swarm Optimization method (CALYPSO). We investigated the structure stability, phonon dispersion curve, elasticity, electronic structure and thermodynamic properties of ZrB2 under high-pressure and high-temperature via first-principles calculations. It maintained the hexagonal structure when the pressure lowers below 600 GPa at 0 K, which is confirmed by the calculated phonon dispersion curve. Studies indicate that the elastic modulus and Poisson’s ratio increase monotonically with pressure, as supported by some theoretical and experimental evidences. Calculated anisotropic factors demonstrate that compression and shear isotropy of ZrB2 weakens as the pressure increases. Using the quasi-harmonic approximation Debye model, the Debye temperature, sound velocity, expansion coefficient, thermal capacity under the high-temperature and pressure were also predicted.