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

By F. Lechermann, A. Georges, A. Poteryaev, S. Biermann, M. Posternak, A. Yamasaki, O. Andersen. 2006

151 citations recorded by the source corpus.

A versatile method for combining density functional theory in the local density approximation 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 and the $N\text{th}$ order muffin-tin-orbital methods. Two correlated materials with different degrees of structural and electronic complexity, $\mathrm{Sr}\mathrm{V}{\mathrm{O}}_{3}$ and $\mathrm{Ba}\mathrm{V}{\mathrm{S}}_{3}$, are investigated as case studies. $\mathrm{Sr}\mathrm{V}{\mathrm{O}}_{3}$ 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 $\mathrm{Ba}\mathrm{V}{\mathrm{S}}_{3}$ is known for its rich and complex physics, associated with strong correlation effects and low-dimensional characteristics. 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.

Subfields: Condensed Matter Physics, Electronic, Optical and Magnetic Materials

View Paper: https://www.semanticscholar.org/paper/607536d41eeabc92bc3651c3d81052e73492f8f1

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In Condensed Matter Physics

In Electronic, Optical and Magnetic Materials

Citations in the corpus

Hubbard‐corrected DFT energy functionals: The LDA+U description of correlated systems (2013, methodology): “Atomic center and angular momentum dependence of the corrective functional are implicitly included in Wannier-function-based implementations of the LDA+U [43, 48, 49, 132, 134, 173, 174].”
Maximally-localized Wannier Functions: Theory and Applications (2011, methodology): “Lechermann et al. (2006) have compared MLWFs and NMTO orbitals for a set of t2g states located around the Fermi level SrVO3.”