Better Band Gaps with Asymptotically Corrected Local Exchange Potentials

Abstract

We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following Stein et al. [Phys. Rev. Lett. 105, 266802 (2010)]. For electronic-structure problems, the vLB-correction replicates the behavior of exact-exchange potentials, with improved scaling and well-behaved asymptotics, but with the computational cost of semi-local functionals. The vLB+IP corrections produces large improvement in the eigenvalues over that from LDA due to correct asympotic behavior and atomic shell structures, as shown on rare-gas, alkaline-earth, zinc-based oxides, alkali-halides, sulphides, and nitrides. In half-Heusler alloys, this asymptotically-corrected LDA reproduces the spin-polarized properties correctly, including magnetism and half-metallicity. We also considered finite-sized systems [e.g., ringed boron-nitirde (B${}_{12}$N${}_{12}$) and graphene (C${}_{24}$)] to emphasize the wide applicability of the method.

9 pages, 3 figures

References in corpus (11)

• The electronic properties of graphene
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Two Dimensional Atomic Crystals
• The structure of suspended graphene sheets
• Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
• Covalent bonding and the nature of band gaps in some half-Heusler compounds
• Koopmans' condition for density-functional theory
• GW method applied to localized 4f electron systems
• Exact-exchange density-functional calculations for noble-gas solids
• Deviations from piecewise linearity in the solid-state limit with approximate density functionals

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