We present the calculation of the lattice dynamics of chromia (Cr 2O 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.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry