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.

arXiv comment12 pages, 15 figures, new data added

References in corpus (35)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• A continuous-time solver for quantum impurity models
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Implementation of the Projector Augmented Wave LDA+U Method: Application to the Electronic Structure of NiO
• Muffin Tin Orbitals of Arbitrary Order
• TRIQS: A Toolbox for Research on Interacting Quantum Systems
• Full orbital calculation scheme for materials with strongly correlated electrons
• Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Orthogonal Polynomial Representation of Imaginary-Time Green's Functions
• 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
• Mean field theory of the Mott-Anderson transition
• Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
• Insulating Ferromagnetism in La${}_4$Ba${}_2$Cu${}_2$O${}_{10}$: an \textit{Ab Initio} Wannier Function Analysis
• 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
• Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO
• Electronic Structure of Paramagnetic V_2O_3: Strongly Correlated Metallic and Mott Insulating Phase
• Multiple scattering formalism for correlated systems: A KKR+DMFT approach
• Orbital occupation, local spin and exchange interactions in V2O3
• Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron
• Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications
• Spectral Density Functionals for Electronic Structure Calculations
• Many-Body Electronic Structure of Americium metal
• Quasiparticle evolution and pseudogap formation in V2O3: An infrared spectroscopy study
• Inequivalent routes across the Mott transition in V2O3 explored by X-ray absorption
• Dramatic Switching of Magnetic Exchange in a Classic Transition Metal Oxide: Evidence for Orbital Ordering
• A Self-consistent DFT+DMFT scheme in the Projector Augmented Wave : Applications to Cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U
• 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
• Role of c-axis pairs in V2O3 from the band-structure point of view
• Interorbital charge transfers and Fermi-surface deformations in strongly correlated metals: models, BaVS${}_3$ and Na${}_x$CoO${}_2$
• Evolution of the electronic structure of a Mott system across its phase diagram: an X-ray absorption spectroscopy study of (V(1-x)Crx)2O3
• Accessing thermodynamics from dynamical cluster-embedding approaches

Cited by in corpus (58)

• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Electronic correlations and superconducting instability in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Free energy from stationary implementation of the DFT+DMFT functional
• When strong correlations become weak: Consistent merging of $GW$ and DMFT
• Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates
• Computing total energies in complex materials using charge self-consistent DFT+DMFT
• Resolving the VO${}_2$ controversy: Mott mechanism dominates the insulator-to-metal transition
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• A Novel High-Pressure Monoclinic Metallic Phase of V2O3
• Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Charge self-consistent many-body corrections using optimized projected localized orbitals
• Thermodynamics of the α-γ transition in Cerium from first principles
• Doping-dependent character and possible magnetic ordering of NdNiO${}_2$
• First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
• Shining light on transition metal oxides: unveiling the hidden Fermi Liquid
• Electron correlation and magnetism at the LaAlO${}_3$/SrTiO${}_3$ interface: A DFT+DMFT investigation
• Low-temperature magnetic ordering and structural distortions in Vanadium Sesquioxide (V${}_2$O${}_3$)
• The magnetic origin of the metal-insulator transition in V2O3: Mott meets Slater
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Electronic instability, layer selectivity and Fermi arcs in La${}_3$Ni${}_2$O${}_7$
• Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory
• How chromium doping affects the correlated electronic structure of V2O3
• Electron dichotomy on the SrTiO${}_3$ defect surface augmented by many-body effects
• Optical properties of V2O3 in its whole phase diagram
• Realistic theory of electronic correlations in nanoscopic systems
• On the effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
• From basic properties to the Mott design of correlated delafossites
• Uncovering the mechanism of the impurity-selective Mott transition in paramagnetic V${}_2$O${}_3$
• Doping a Bad Metal: Origin of Suppression of Metal-Insulator Transition in Non-Stoichiometric VO${}_2$
• Finite-temperature Gutzwiller approximation and the phase diagram of a toy-model for V2O3
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Oxygen-vacancy driven electron localization and itinerancy in rutile-based TiO${}_2$
• Unconventional Hund Metal in a Weak Itinerant Ferromagnet
• Rigorous symmetry adaptation of multiorbital rotationally invariant slave-boson theory with application to Hund's rules physics
• Compositional phase stability of correlated electron materials within DFT+DMFT
• Antiferromagnetic fluctuations and orbital-selective Mott transition in the van der Waals ferromagnet Fe3-xGeTe2
• Formation of orbital-selective electron states in LaTiO${}_3$/SrTiO${}_3$ superlattices
• Emergent flat-band physics in $d^{9-\delta }$ multilayer nickelates
• Hidden Mott insulator in metallic PdCrO${}_2$
• The role of non-spherical double counting in DFT+DMFT: total energy and structural optimization of pnictide superconductors
• Charge Density Wave Ordering in NdNiO${}_2$: Effects of Multiorbital Nonlocal Correlations
• Unusual Mott transition associated with charge-order melting in BiNiO${}_3$ under pressure
• Disentangling structural and electronic properties in V${}_2$O${}_3$ thin films: a genuine non-symmetry breaking Mott transition
• Getting back to Na_xCoO_2: spectral and thermoelectric properties
• Towards Mott design by $\delta$-doping of strongly correlated titanates
• 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
• Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
• Sign-Free Determinant Quantum Monte Carlo Study of Excitonic Density Orders in a Two-Orbital Hubbard-Kanamori Model
• Realistic many-body approaches to materials with strong nonlocal correlations
• Spatial inhomogeneity and the metal-insulator transition in Ca${}_3$(Ru${}_{1-x}$Ti${}_x$)${}_2$O${}_7$
• Theoretical design of highly correlated electron states in delafossite heterostructures
• Oxide Heterostructures from a Realistic Many-Body Perspective
• Thermopower enhancement from engineering the Na${}_{0.7}$CoO${}_2$ interacting fermiology via Fe doping
• 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${}_6$