Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials

Abstract

We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave and the Linear Muffin-Tin Orbital methods. We categorize the commonly used projection methods in terms of the causality of the resulting DMFT equations and the amount of partial spectral weight retained. The detailed flow of the Dynamical Mean Field algorithm is described, including the computation of response functions such as transport coefficients. We discuss the implementation of the impurity solvers based on hybridization expansion and an analytic continuation method for self-energy. We also derive the formalism for the bold continuous time quantum Monte Carlo method. We test our method on a classic problem in strongly correlated physics, the isostructural transition in Ce metal. We apply our method to the class of heavy fermion materials CeIrIn_5, CeCoIn_5 and CeRhIn_5 and show that the Ce 4f electrons are more localized in CeRhIn_5 than in the other two, a result corroborated by experiment. We show that CeIrIn_5 is the most itinerant and has a very anisotropic hybridization, pointing mostly towards the out-of-plane In atoms. In CeRhIn_5 we stabilized the antiferromagnetic DMFT solution below 3K, in close agreement with the experimental Néel temperature.

The implementation of Bold-CTQMC added and some test of the method added

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• Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
• Dynamical mean-field theory study of a ferromagnetic CrI3 monolayer
• Electronic structure and magnetism of the Hund insulator CrI3
• A comparative DMFT study of the eg-orbital Hubbard model in thin films
• Pressure Effects on the 4f Electronic Structure of Light Lanthanides
• Reliability of the one-crossing approximation in describing the Mott transition
• DFT+DMFT with natural atomic orbital projectors
• One-dimensionality signature in optical conductivity of heavy-fermion CeIr${}_3$B${}_2$
• Role of electron correlation and disorder on the electronic structure of layered nickelate (La${}_{0.5}$Sr${}_{0.5}$)${}_2$NiO${}_4$
• Deconstruction of the anisotropic magnetic interactions from spin-entangled optical excitations in van der Waals antiferromagnets
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene
• Feynman's solution of the quintessential problem in solid state physics
• Electronic structure of heavy fermion system CePt2In7 from angle-resolved photoemission spectroscopy
• Dualism of the 4f electrons and high-temperature antiferromagnetism of the heavy-fermion compound YbCoC${}_2$
• Local bottom-up effective theory of non-local electronic interactions
• Absence of mixed valency for Pr in pristine and hole-doped PrNiO${}_2$
• Phase evolution of Ce-based heavy-fermion superconductors under compression: a combined first-principle and effective-model study
• Electronic structure study of vanadium spinels by using density functional theory and dynamical mean field theory
• CT-X: an efficient continuous-time quantum Monte Carlo impurity solver in Kondo Regime
• Unraveling exotic 5$f$ states and paramagnetic phase of PuSn${}_3$
• Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites
• NMR Evidence of anisotropic Kondo liquid behavior in CeIrIn${}_5$
• 4/-hybridization strength in CemMnIn3m+2n heavy-fermion compounds studied by Angle-Resolved Photoemission Spectroscopy
• Selfconsistent hybridization expansions for static properties of the Anderson impurity model
• Causal optimization method for imaginary-time Green's functions in interacting electron systems
• Electronic Correlations and Absence of Superconductivity in the Collapsed Phase of LaFe${}_2$As${}_2$
• Orbital Selectivity and Magnetic Ordering in Fe intercalated Dirac Semimetal Bi${}_2$Se${}_3$
• Spin-orbit entangled moments and magnetic exchange interactions in cobalt-based honeycomb magnets BaCo${}_2$($X$O${}_4$)${}_2$ ($X$ = P, As, Sb)
• Extending the Gutzwiller approximation to intersite interactions
• Impact of strong electronic correlations on altermagnets: the case of NiS2
• Influence of anti-ferromagnetic ordering and electron correlation on the electronic structure of MnTiO${}_3$
• Oxygen-driven enhancement of electron correlation in hexagonal iron at Earth's inner core conditions
• Self-energy self-consistent density functional theory plus dynamical mean field theory
• Coexisting Kagome and Heavy Fermion Flat Bands in YbCr${}_6$Ge${}_6$
• A topological Hund nodal line antiferromagnet
• An investigation of the interrelationship between pressure and correlation in LaFeAsO under pressure
• The Hund's Superconductor Li(Fe,Co)As
• Clean realization of the Hund physics near the Mott transition: $\mathrm{Ni}{\mathrm{S}}_2$ under pressure
• Coexistance of non-Fermi liquid behavior and bi-quadratic exchange coupling in La-substituted CeGe: Non-linear susceptibility and DFT + DMFT study
• Learning crystal field parameters using convolutional neural networks
• Emergent dynamical Kondo coherence and competing magnetic order in a correlated kagome flat-band metal CsCr6Sb6
• Correlated electronic structure of high-temperature superconductor Ba${}_2$CuO${}_{3+\delta }$
• Electronic structures and magnetism in van der Waals flat-band material Ni${}_3$GeTe${}_2$
• Anisotropic hybridization in a new Kondo lattice compound CeCoInGa${}_3$
• Linear scaling relation between two-dimensional massless Dirac fermion Fermi velocity and Fe-As bond length in iron arsenide superconductor systems
• Crystalline anisotropy induces a second antiferromagnetic phase in the absence of SDW in the heavily hydrogen-doped LaFeAsO${}_{1-x}$H${}_x$ $(x\sim 0.5)$
• Evidence of electron correlation and weak bulk plasmon in SrMoO${}_3$
• Weyl nodes and Kondo interaction in noncentrosymmetric semimetals RGaGe (R=La, Ce and Pr) with long Fermi arcs
• Reexaming the ground state and magnetic properties of curium dioxide
• Hole doping and electronic correlations in Cr-substituted BaFe${}_2$As${}_2$
• Suppression of the Mott insulating phase in the particle-hole asymmetric Hubbard model
• Exploring the exotic f states of prototype compounds CeSb and USb
• Protracted Kondo coherence with dilute carrier density in Cerium based nickel pnictides
• In-gap states and strain-tuned band convergence in layered structure trivalent iridate K0.75Na0.25IrO2
• Weak electronic correlations in the cobalt oxychalcogenide superconductor Na2CoSe2O
• Electronic structure of CeIr3 superconductor: DMFT studies
• Phase transitions of correlated systems from graph neural networks with quantum embedding techniques
• Power-Law Spectra and Asymptotic $\omega /T$ Scaling in the Orbital-Selective Mott Phase of a Three-Orbital Hubbard Model
• Inchworm tensor train hybridization expansion quantum impurity solver
• Quantitative theory of magnetic properties of elemental praseodymium
• Enhanced Anomalous Nernst Effect in the Ferromagnetic Kondo Lattice CeCo2As2
• High-Field Ultrasonic Study of CeIrIn${}_5$
• Ghost Embedding Bridging Chemistry and One-Body Theories
• Scalable tensor network algorithm for quantum impurity problems
• Novel correlated 5f electronic states in cubic AnSn3 (An=U, Np, Pu) intermetallics
• Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective
• Many-body electronic structure, self-doped double-exchange, and Hund metallicity in 1T-CrTe2 bulk and monolayer
• Relevance of long-range screening in Mott transition examined via a hydrogen lattice
• Effective Ionic Valence and Local Magnetic Moment in Kagome Superconductors
• Origin of dimensional crossover in quasi-one-dimensional hollandite K${}_2$Ru${}_8$O${}_{16}$
• Correlation-driven phonon renormalisation and the equation of state of $\gamma$-cerium
• Variational Diagrammatic Monte-Carlo Built on Dynamical Mean-Field Theory
• Strong local moment antiferromagnetic spin fluctuations in V-doped LiFeAs
• Flat Topological Nodal Lines in Heavy-Fermion Compound CeCoGe${}_3$
• Symmetry-breaking-induced topology in FeSe
• Automated evaluation of imaginary time strong coupling diagrams by sum-of-exponentials hybridization fitting
• Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory
• Correlated Dirac semimetal states in nonsymmorphic MIrO${}_3$ (M=Sr, Ba and Ca)
• Correlated 5f electronic states and phase stability in americium under high pressure: Insights from DFT+DMFT calculations