Approaching finite-temperature phase diagrams of strongly correlated materials: A case study for V2O3

Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here, we put the charge-self-consistent LDA + dynamical mean-field theory (DMFT) methodology based on projected local orbitals for the LDA + DMFT interface and a tailored pseudopotential framework into action in order to address such thermodynamics of realistic strongly correlated systems. Namely, a case study for the electronic phase diagram of the well-known prototype Mott-phenomena system V2O3 at higher temperatures is presented. We are able to describe the first-order metal-to-insulator transitions with negative pressure and temperature from the self-consistent computation of the correlated total energy in line with experimental findings.