Woptic: optical conductivity with Wannier functions and adaptive k-mesh refinement

Abstract

We present an algorithm for the adaptive tetrahedral integration over the Brillouin zone of crystalline materials, and apply it to compute the optical conductivity, dc conductivity, and thermopower. For these quantities, whose contributions are often localized in small portions of the Brillouin zone, adaptive integration is especially relevant. Our implementation, the woptic package, is tied into the wien2wannier framework and allows including a many-body self energy, e.g. from dynamical mean-field theory (DMFT). Wannier functions and dipole matrix elements are computed with the DFT package Wien2k and Wannier90. For illustration, we show DFT results for fcc-Al and DMFT results for the correlated metal SrVO${}_3$.

14 pages, 10 figures. Changes from v1: corrected prefactor of optical conductivity; minor changes for readability

References in corpus (10)

• Spectral and Fermi surface properties from Wannier interpolation
• Dynamical vertex approximation - a step beyond dynamical mean field theory
• TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
• Local Electronic Correlation at the Two-Particle Level
• A Microscopic View on the Mott transition in Chromium-doped V2O3
• Optical properties of correlated materials -- Generalized Peierls approach and its application to VO2
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Quasiparticle evolution and pseudogap formation in V2O3: An infrared spectroscopy study
• Quantum dynamical screening of the local magnetic moment in Fe-based superconductors
• Dipole matrix element approach vs. Peierls approximation for optical conductivity

Cited by in corpus (13)

• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
• Quantum Boltzmann equation for strongly correlated systems: comparison to dynamical mean field theory
• Electron-phonon coupling in the spin-split valence band of single layer WS${}_2$
• The Wannier Function Software Ecosystem for Materials Simulations
• Landau Levels in 2D materials using Wannier Hamiltonians obtained by first principles
• Electron-phonon coupling in single-layer MoS2
• Automatic, high-order, and adaptive algorithms for Brillouin zone integration
• Pitfalls and solutions for perovskite transparent conductors
• LinReTraCe: The Linear Response Transport Centre
• Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites
• Instability of Pa$\overline{3}$ Cs${}_3$C${}_{60}$ at ambient pressure and superconducting state of the FCC phase
• A non-iterative method for the vertex corrections of the Kubo formula for electric conductivity