Dielectric dependent hybrid functionals for heterogeneous materials

Abstract

We derive a dielectric-dependent hybrid functional which accurately describes the electronic properties of heterogeneous interfaces and surfaces, as well as those of three- and two-dimensional bulk solids. The functional, which does not contain any adjustable parameter, is a generalization of self-consistent hybrid functionals introduced for homogeneous solids, where the screened Coulomb interaction is defined using a spatially varying, local dielectric function. The latter is determined self-consistently using density functional calculations in finite electric fields. We present results for the band gaps and dielectric constants of 3D and 2D bulk materials, and band offsets for interfaces, showing an accuracy comparable to that of GW calculations.

27 pages, 8 figures

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Self-consistent hybrid functional for condensed systems
• The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
• Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations
• Order-N implementation of exact exchange in extended systems
• Koopmans-compliant functionals and their performance against reference molecular data
• Optically discriminating carrier-induced quasiparticle band gap and exciton energy renormalization in monolayer MoS2