First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

► The lattice dynamics of Cr2O3 is studied by DFT+U approach. ► Phonon dispersions and phonon density-of-state of Cr2O3 are calculated. ► Thermodynamic properties as functions of temperature are computed. ► Thermal expansion coefficient as a function of temperature is computed. ► Elastic constants as functions of temperature are computed.