Campus Units

Materials Science and Engineering, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2-22-2016

Journal or Book Title

Physical Review B

Volume

93

Issue

8

First Page

085204

DOI

10.1103/PhysRevB.93.085204

Abstract

We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following T. 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 semilocal functionals. The vLB + IP correction produces a large improvement in the eigenvalues over those from the LDA due to correct asymptotic behavior and atomic shell structures, as shown in rare-gas, alkaline-earth, zinc-based oxides, alkali halides, sulfides, and nitrides. In half-Heusler alloys, this asymptotically corrected LDA reproduces the spin-polarized properties correctly, including magnetism and half-metallicity. We also consider finite-sized systems [e.g., ringed boron nitride ( B 12 N 12 ) and graphene ( C 24 )] to emphasize the wide applicability of the method.

Comments

This article is from Physical Review B 93 (2016): 085204, doi:10.1103/PhysRevB.93.085204. Posted with permission.

Copyright Owner

American Physical Society

Language

en

File Format

application/pdf

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