First-principles lattice dynamics, thermodynamics, and elasticity of Cr 2 O 3

We present the calculation of the lattice dynamics of chromia (Cr 2 O 3 ), a typical Mott-Hubbard insulator, employing the first-principles density functional theory plus U approach. We first report the phonon dispersions at the theoretical equilibrium volume. Then the phonon density-of-states is calculated as a function of volume. Finally, the atomic volume, heat capacity, linear thermal expansion coefficient, bulk modulus, Grüneisen constant, and elastic constants are calculated as functions of temperature