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

TL;DR

This paper advances the understanding of phase diagrams in strongly correlated materials by applying a charge-self-consistent LDA+DMFT approach to V2O3, successfully capturing temperature-driven metal-insulator transitions consistent with experiments.

Contribution

It introduces a tailored LDA+DMFT methodology for thermodynamic analysis of realistic strongly correlated systems, specifically applied to V2O3.

Findings

Successfully describes first-order metal-insulator transitions.

Reproduces experimental phase diagram features.

Provides thermodynamic insights into V2O3 behavior.

Abstract

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 V$_2$O$_3$ 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.