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.
@article{arxiv.1203.5354,
title = {Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3},
author = {Daniel Grieger and Christoph Piefke and Oleg E. Peil and Frank Lechermann},
journal= {arXiv preprint arXiv:1203.5354},
year = {2013}
}