Ab initio calculation of the shift photocurrent by Wannier interpolation

Abstract

We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm presents several advantages over existing ones, including full gauge invariance, low computational cost, and a correct treatment of the optical matrix elements with nonlocal pseudopotentials. Band-truncation errors are avoided by a careful formulation of $k\cdot p$ perturbation theory within the subspace of wannierized bands. The needed ingredients are the matrix elements of the Hamiltonian and of the position operator in the Wannier basis, which are readily available at the end of the wannierization step. If the off-diagonal matrix elements of the position operator are discarded, our expressions reduce to the ones that have been used in recent tight-binding calculations of the shift current. We find that this `diagonal' approximation can introduce sizeable errors, highlighting the importance of carefully embedding the tight-binding model in real space for an accurate description of the charge transfer that gives rise to the shift current.

arXiv comment13 pages, 7 figures

References in corpus (22)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Maximally-localized generalized Wannier functions for composite energy bands
• Anomalous Hall effect
• Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Maximally localized Wannier functions: Theory and applications
• Maximally-localized Wannier functions for entangled energy bands
• First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics
• Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
• Ferroelectric Materials for Solar Energy Conversion: Photoferroics Revisited
• Spectral and Fermi surface properties from Wannier interpolation
• Design principles for shift current photovoltaics
• Large bulk photovoltaic effect and spontaneous polarization of single-layer monochalcogenides
• Ultrafast photocurrents at the surface of the three-dimensional topological insulator ${\mathrm{Bi}}_2{\mathrm{Se}}_3$
• Remarks on the tight-binding model of graphene
• Gauge covariances and nonlinear optical responses
• Enhancement of bulk photovoltaic effect in topological insulators
• Quantitative relationship between polarization differences and the zone-averaged shift photocurrent
• Thermal Transport for Many Body Tight-Binding Models
• Linear and nonlinear optical response of crystals using length and velocity gauges: Effect of basis truncation
• Semiconductor effective charges from tight-binding theory
• Photocurrents in Bi2Se3: bulk versus surface, and injection versus shift currents

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