Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications

Abstract

Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO). Computational details on the construction of the electron density from the density matrix are provided. The method is tested on the prototypical charge-transfer insulator NiO using a simple static Hartree-Fock approximation as impurity solver. The spectral and ground state properties of bcc Fe are then addressed, by means of the spin-polarized T-matrix fluctuation exchange solver (SPTF). Finally the permanent magnet SmCo${}_5$ is studied using multiple impurity solvers, SPTF and Hubbard I, as the strength of the local Coulomb interaction on the Sm and Co sites are drastically different. The developed CSC-DMFT method is shown to in general improve on materials properties like magnetic moments, electronic structure and the materials density.

10 pages, 5 figures

References in corpus (7)

• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• 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
• NiO: Correlated Bandstructure of a Charge-Transfer Insulator
• LDA+DMFT computation of the electronic spectrum of NiO
• Correlation effects in total energy of transition metals and related properties
• Electronic structure and spectral properties of Am, Cm and Bk: Charge density self-consistent LDA+HIA calculations in FP-LAPW basis

Cited by in corpus (57)

• Free energy from stationary implementation of the DFT+DMFT functional
• Standard model of the rare-earths, analyzed from the Hubbard I approximation
• Quantum Theory of Rare-Earth Magnets
• Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
• Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
• Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3
• Magnetic properties of (Fe${}_{1-x}$Co${}_x$)${}_2$B alloys and the effect of doping by 5$d$ elements
• Electronic entanglement in late transition metal oxides
• Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
• Analytic continuation by averaging Padé approximants
• Crystal field splittings in rare earth-based hard magnets: an ab initio approach
• Electron correlations in Mn${}_x$Ga${}_{1-x}$As as seen by resonant electron spectroscopy and dynamical mean field theory
• Charge self-consistent many-body corrections using optimized projected localized orbitals
• Prediction of a new efficient permanent magnet SmCoNiFe3
• Rare-earth/transition-metal magnets at finite temperature: Self-interaction-corrected relativistic density functional theory in the disordered local moment picture
• Effect of spin orbit coupling and Hubbard $U$ on the electronic structure of IrO${}_2$
• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Heisenberg and anisotropic exchange interactions in magnetic materials with correlated electronic structure and significant spin-orbit coupling
• Correlated materials design: prospects and challenges
• Treatment of 4f states of the rare-earths: the case study of TbN
• DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
• Correlated electronic structure and chemical bonding of Ce pnictides and gamma-Ce
• First principles vs second principles: Role of charge self-consistency in strongly correlated systems
• DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
• High-order crystal field and rare-earth magnetism in RECo5 intermetallics
• Exchange interactions of CaMnO3 in the bulk and at the surface
• Electronic structure, magnetism and exchange integrals in transition metal oxides: role of the spin polarization of the functional in DFT+$U$ calculations
• First principles studies of the Gilbert damping and exchange interactions for half-metallic Heuslers alloys
• High photon energy spectroscopy of NiO: experiment and theory
• Electronic structure, cohesive properties and magnetism of SrRuO${}_3$; a theoretical investigation
• Half-metallicity and magnetism in the Co${}_2$MnAl/CoMnVAl heterostructure
• The electronic structure of palladium in the presence of many-body effects
• Dynamical correlations in single-layer CrI${}_3$
• Magnetism and electronic structure calculation of SmN
• Electronic and Magnetic Properties of single Fe atoms on a CuN Surface; Effects of Electron Correlations
• Topology of SmB${}_6$ determined by dynamical mean field theory
• Machine learning optimization of the collocation point set for solving the Kohn-Sham equation
• Analytic continuation-free Green's function approach to correlated electronic structure calculations
• Electronic correlations in dense iron: from moderate pressure to Earth's core conditions
• The valence and spectral properties of rare-earth clusters
• Correlated electronic structure with uncorrelated disorder
• Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures
• Dynamical correlations in the electronic structure of BiFeO${}_3$, as revealed by dynamical mean field theory
• LDA+DMFT Approach to Magnetocrystalline Anisotropy of Strong Magnets
• Momentum space anisotropy of electronic correlations in Fe and Ni - an analysis of magnetic Compton profiles
• Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice
• Magnetism between magnetic adatoms on monolayer NbSe${}_2$
• Magnetic properties of Co doped Nb clusters
• Lattice dynamics of palladium in the presence of electronic correlations
• Static corrections versus dynamic correlation effects in the valence band Compton profile spectra of Ni
• Magnetic Compton profiles of disordered Fe${}_{0.5}$Ni${}_{0.5}$ and ordered FeNi alloys
• Magnetic 2D electron liquid at the surface of Heusler semiconductors
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
• Exploring strong electronic correlations in the breathing kagome metal Fe${}_3$Sn
• Revisiting magnetic exchange interactions in transition metal doped Bi${}_2$Se${}_3$ using DFT+MFT
• Electronic correlations and Fermi liquid behavior of intermediate-band states in titanium-doped silicon