The Cerium volume collapse: Results from the LDA+DMFT approach

Abstract

The merger of density-functional theory in the local density approximation (LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio calculation of Ce including the inherent 4f electronic correlations. We solve the DMFT equations by the quantum Monte Carlo (QMC) technique and calculate the Ce energy, spectrum, and double occupancy as a function of volume. At low temperatures, the correlation energy exhibits an anomalous region of negative curvature which drives the system towards a thermodynamic instability, i.e., the $\gamma$-to-$\alpha$ volume collapse, consistent with experiment. The connection of the energetic with the spectral evolution shows that the physical origin of the energy anomaly and, thus, the volume collapse is the appearance of a quasiparticle resonance in the 4f-spectrum which is accompanied by a rapid growth in the double occupancy.

4 pages, 3 figures

References in corpus (1)

• The spectral and magnetic properties of $\alpha$- and $\gamma$-Ce from the Dynamical Mean-Field Theory and Local Density Approximation

Cited by in corpus (107)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Nature of the 5f states in actinide metals
• Magnetic Moment Collapse-Driven Mott Transition in MnO
• Strongly Correlated Superconductivity: a plaquette Dynamical mean field theory study
• Puzzle of the gamma-alpha and other phase transitions in cerium
• Local Electronic Correlation at the Two-Particle Level
• Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface
• 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
• The alpha-gamma transition of Cerium is entropy-driven
• Free energy from stationary implementation of the DFT+DMFT functional
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• The alpha to gamma transition in Ce: a theoretical view from optical spectroscopy
• Thermodynamic and spectral properties of compressed Ce calculated by the merger of the local density approximation and dynamical mean field theory
• Electronic Structure of Paramagnetic V_2O_3: Strongly Correlated Metallic and Mott Insulating Phase
• Standard model of the rare-earths, analyzed from the Hubbard I approximation
• LDA+DMFT implemented with the pseudopotential plane-wave approach
• Spectral Density Functionals for Electronic Structure Calculations
• 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
• Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems
• The role of the lattice in the $\gamma \to \alpha$ phase transition of Ce: a high pressure neutron and x-ray diffraction study
• Asymmetric band widening by screened exchange competing with local correlations in SrVO3: new surprises on an old compound from combined GW and dynamical mean field theory GW+DMFT
• The $\gamma$-$\alpha$ iso-structural Transition in Cerium, a Critical Element
• Correlation effects in total energy of transition metals and related properties
• Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
• Mott-Hubbard transition in V2O3 revisited
• Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
• Calculations of Magnetic Exchange Interactions in Mott--Hubbard Systems
• Modeling the actinides with disordered local moments
• Is the Mott transition relevant to f-electron metals ?
• Density-functional Theory for f electron Systems: the α-γ Phase Transition in Cerium
• 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
• T=0 heavy fermion quantum critical point as an orbital selective Mott transition
• Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
• Signatures of Mottness and Hundness in archetypal correlated metals
• Spectral Properties of delta-Plutonium: Sensitivity to 5f Occupancy
• Merging GW with DMFT and non-local correlations beyond
• Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Electronic Origin of the Volume Collapse in Cerium
• The doping-driven evolution of the superconducting state of a doped Mott insulator: a key for the high temperature superconductivity
• Thermodynamics of the α-γ transition in Cerium from first principles
• Electronic structure of cerium: A comprehensive first-principles study
• Self-Consistent Green Function Embedding for Advanced Electronic Structure Methods Based on a Dynamical Mean-Field Concept
• Dynamical mean-field approach to materials with strong electronic correlations
• The Bethe-Salpeter equation at the critical end-point of the Mott transition
• Exact Insulating and Conducting Ground States of a Periodic Anderson Model in Three Dimensions
• Pressure-induced magnetic transition and volume collapse in FeAs superconductors: An orbital-selective Mott scenario
• Effective crystal field and Fermi surface topology: a comparison of d- and dp-orbital models
• DCA${}^{+}$: Dynamical Cluster Approximation with continuous lattice self-energy
• Charge Fluctuations and the Valence Transition in Yb under Pressure
• Bandwidth-control orbital-selective delocalization of 4f electrons in epitaxial Ce films
• Charge self-consistency in density functional theory + dynamical mean field theory: k-space reoccupation and orbital order
• Equation of State and Thermometry of the 2D SU($N$) Fermi-Hubbard Model
• $\alpha -\gamma$ transition in cerium: magnetic form factor and dynamic magnetic susceptibility in dynamical mean-field theory
• Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
• Bandstructure meets many-body theory: The LDA+DMFT method
• Optical Properties of Correlated Materials -- or Why Intelligent Windows may look Dirty
• Suppression of the $\gamma -\alpha$ structural phase transition in $C{e}_{0.8}L{a}_{0.1}T{h}_{0.1}$ by large magnetic fields
• Kondo volume collapse, Kondo breakdown, and Fermi surface transitions in heavy-fermion metals
• Exact Ground States of the Periodic Anderson Model in D=3 Dimensions
• Orbital Dependent Electronic Masses in Ce Heavy Fermion Materials studied via Gutzwiller Density Functional Theory
• First Principle Simulations of Heavy Fermion Cerium Compounds Based on the Kondo Lattice
• Screened exchange dynamical mean field theory and its relation to density functional theory: SrVO3 and SrTiO3
• QSGW+DMFT: an electronic structure scheme for the iron pnictides and beyond
• Band Calculation for Ce-compounds on the basis of Dynamical Mean Field Theory
• Correlated Electrons Step-by-Step: Itinerant-to-Localized Transition of Fe Impurities in Free-Electron Metal Hosts
• Decoupling method for dynamical mean field theory calculations
• Intra- site 4f-5d electronic correlations in the quadrupolar model of the gamma-alpha phase transition in Ce
• Interpolative Approach for Solving the Anderson Impurity Model
• Evidence for Competition between Superconductivity and Kondo Effect in CeFeAsO0.7F0.3 under High Pressure
• Compositional phase stability of correlated electron materials within DFT+DMFT
• Determinant Quantum Monte Carlo Study of the Orbitally Selective Mott Transition
• Dynamical Mean-Field Theory and Its Applications to Real Materials
• Thermodynamics of the $\alpha$-$\gamma$ transition in cerium studied by an LDA + Gutzwiller method
• Magnetic susceptibility of Ce: an LDA+DMFT study
• Topological Phase Transition in an Archetypal f-electron Correlated System: Ce
• Intermediate-pressure phases of cerium studied by an LDA + Gutzwiller method
• Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods
• Plaquette operators used in the rigorous study of ground-states of the Periodic Anderson Model in $D=2$ dimensions
• The screening of 4f moments and delocalization in the compressed light rare earths
• Isoelectronic tuning of heavy fermion systems: Proposal to synthesize Ce3Sb4Pd3
• Many-body Physics of Ultracold Alkaline-Earth atoms with SU($N$)-symmetric interactions
• DCore: Integrated DMFT software for correlated electrons
• Orbital ordering, ferroelasticity, and the large pressure induced volume collapse in PbCrO3
• Atomic and itinerant effects at the transition metal x-ray absorption K-pre-edge exemplified in the case of V${}_2$O${}_3$
• Electronic correlations in short period (CrAs)${}_n$/(GaAs)${}_n$ ferromagnetic heterostructures
• Ionic Hubbard model on a triangular lattice for Na_0.5CoO_2, Rb_0.5CoO_2 and K_0.5CoO_2: Mean-field slave boson theory
• Dynamical mean field theory for manganites
• Doping-dependent study of the periodic Anderson model in three dimensions
• Multipolar ordering from dynamical mean field theory with application to CeB6
• Signature of f-electron conductance in $\alpha$-Ce single-atom contacts
• Electronic correlations of element cerium under high pressure
• Fermi-surface topologies and low-temperature phases of the filled Skutterudite compounds CeOs${}_4$Sb${}_{12}$ and NdOs${}_4$Sb${}_{12}$
• Scaling Between Periodic Anderson and Kondo Lattice Models
• Structural and Magnetic Phase Transitions in CeCu${}_{6-x}{T}_x$ ($T$ = Ag, Pd)
• Impact of electronic correlations on the superconductivity of high-pressure CeH${}_9$
• Construction of Localized Basis for Dynamical Mean Field Theory
• DFT+DMFT with natural atomic orbital projectors
• Pressure Effects on the 4f Electronic Structure of Light Lanthanides
• From localized 4f electrons to anisotropic exchange interactions in ferromagnetic CeRh6Ge4
• Self-energy self-consistent density functional theory plus dynamical mean field theory
• A clock containing a massive object in a superposition of states; what makes Penrosian wavefunction collapse tick?
• Correlation-driven phonon renormalisation and the equation of state of $\gamma$-cerium
• Periodic Anderson model with Holstein phonons for the description of the Cerium volume collapse