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

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.

12 pages, 15 figures, new data added

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Cited by in corpus (9)

• Computing total energies in complex materials using charge self-consistent DFT+DMFT
• Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Shining light on transition metal oxides: unveiling the hidden Fermi Liquid
• How chromium doping affects the correlated electronic structure of V2O3
• Optical properties of V2O3 in its whole phase diagram
• Realistic theory of electronic correlations in nanoscopic systems
• Towards Mott design by $\delta$-doping of strongly correlated titanates
• Quantum-Many-Body Intermetallics: Phase Stability of Fe${}_3$Al and Small-Gap Formation in Fe${}_2$VAl