Charge self-consistency in density functional theory + dynamical mean field theory: k-space reoccupation and orbital order

Abstract

We study effects of charge self-consistency within the combination of density functional theory (DFT; Wien2k) with dynamical mean field theory (DMFT; w2dynamics) in a basis of maximally localized Wannier orbitals. Using the example of two cuprates, we demonstrate that even if there is only a single Wannier orbital with fixed filling, a noteworthy charge redistribution can occur. This effect stems from a reoccupation of the Wannier orbital in k-space when going from the single, metallic DFT band to the split, insulating Hubbard bands of DMFT. We analyze another charge self-consistency effect beyond moving charge from one site to another: the correlation-enhanced orbital polarization in a freestanding layer of SrVO3.

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Cited by in corpus (24)

• w2dynamics: Local one- and two-particle quantities from dynamical mean field theory
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• Charge self-consistent many-body corrections using optimized projected localized orbitals
• Self-consistent ladder D$\Gamma$A approach
• Ab Initio Study on Superconductivity and Inhomogeneity in Hg-based Cuprate Superconductor
• 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
• On the effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
• Towards ab initio calculations with the dynamical vertex approximation
• Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS
• Wavefunctions, electronic localization and bonding properties for correlated materials beyond the Kohn-Sham formalism
• 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
• Quantum Confinement Induced Metal-Insulator Transition in Strongly Correlated Quantum Wells of SrVO${}_3$ Superlattice
• First-principles study of magnetism and electric field effects in 2D systems
• Zoology of spin and orbital fluctuations in ultrathin oxide films
• Finite-temperature phase diagram of (111) nickelate bilayers
• DFT+DMFT with natural atomic orbital projectors
• Combining semi-local exchange with dynamical mean-field theory: electronic structure and optical response of rare-earth sesquioxides
• Causal optimization method for imaginary-time Green's functions in interacting electron systems
• Self-energy self-consistent density functional theory plus dynamical mean field theory
• Mixed-configuration approximation for multiorbital systems out of equilibrium