Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials

Abstract

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions as an interface between the two theories. These functions are used for the physical purpose of identifying the correlated orbitals in a specific material, and also for the more technical purpose of interfacing DMFT with different kinds of band-structure methods (with three different techniques being used in the present work). We explore and compare two distinct Wannier schemes, namely the maximally-localized-Wannier-function (MLWF) and the $N$-th order muffin-tin-orbital (NMTO) methods. Two correlated materials with different degrees of structural and electronic complexity, SrVO3 and BaVS3, are investigated as case studies. SrVO3 belongs to the canonical class of correlated transition-metal oxides, and is chosen here as a test case in view of its simple structure and physical properties. In contrast, the sulfide BaVS3 is known for its rich and complex physics, associated with strong correlation effects and low-dimensional characteristics. New insights into the physics associated with the metal-insulator transition of this compound are provided, particularly regarding correlation-induced modifications of its Fermi surface. Additionally, the necessary formalism for implementing self-consistency over the electronic charge density in a Wannier basis is discussed.

final version

References in corpus (5)

• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type
• A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
• Model Hamiltonian parameters for half-metallic ferromagnets NiMnSb and CrO2

Cited by in corpus (20)

• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Screened Coulomb interaction in the maximally localized Wannier basis
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Bandwidth and Fermi surface of Iron-Oxypnictides: covalency and sensitivity to structural changes
• 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
• Maximally Localized Wannier Functions within the FLAPW formalism
• Enhanced Crystal Field Splitting and Orbital Selective Coherence by Strong Correlations in V_2O_3
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• Optical properties of correlated materials -- Generalized Peierls approach and its application to VO2
• Correlation effects in total energy of transition metals and related properties
• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
• LDA+Gutzwiller Method for Correlated Electron Systems
• Electronic structure and spectral properties of Am, Cm and Bk: Charge density self-consistent LDA+HIA calculations in FP-LAPW basis
• Phase Diagram of Na${}_x$CoO${}_2$ Studied by Gutzwiller Density Functional Theory
• Optical Properties of Correlated Materials -- or Why Intelligent Windows may look Dirty
• Competing itinerant and localized states in strongly correlated BaVS${}_3$
• Optical Absorption Study by Ab initio Downfolding Approach: Application to GaAs
• Collective Charge Excitations below the Metal-to-Insulator Transition in BaVS3