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

References in corpus (9)

• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Magnetic Moment Collapse-Driven Mott Transition in MnO
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
• A Microscopic View on the Mott transition in Chromium-doped V2O3
• Enhanced Crystal Field Splitting and Orbital Selective Coherence by Strong Correlations in V_2O_3
• Quasiparticle evolution and pseudogap formation in V2O3: An infrared spectroscopy study
• General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO${}_3$ and the Mott Transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• Covalent bonding and hybridization effects in the corundum-type transition-metal oxides V2O3 and Ti2O3

Cited by in corpus (23)

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• 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
• Electronic instability, layer selectivity and Fermi arcs in La${}_3$Ni${}_2$O${}_7$
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• 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
• Antiferromagnetic fluctuations and orbital-selective Mott transition in the van der Waals ferromagnet Fe3-xGeTe2
• Emergent flat-band physics in $d^{9-\delta }$ multilayer nickelates
• Charge Density Wave Ordering in NdNiO${}_2$: Effects of Multiorbital Nonlocal Correlations
• Towards Mott design by $\delta$-doping of strongly correlated titanates
• Disentangling structural and electronic properties in V${}_2$O${}_3$ thin films: a genuine non-symmetry breaking Mott transition
• Assessing the correlated electronic structure of lanthanum nickelates
• Quantum-Many-Body Intermetallics: Phase Stability of Fe${}_3$Al and Small-Gap Formation in Fe${}_2$VAl
• Sign-Free Determinant Quantum Monte Carlo Study of Excitonic Density Orders in a Two-Orbital Hubbard-Kanamori Model
• Spatial inhomogeneity and the metal-insulator transition in Ca${}_3$(Ru${}_{1-x}$Ti${}_x$)${}_2$O${}_7$
• Revisiting the metal-to-metal transition in $2H$-AgNiO${}_2$
• Interplay of orbital-selective Mott criticality and flat-band physics in La${}_3$Ni${}_2$O${}_6$