Better band gaps with asymptotically corrected local exchange potentials

Article

关键词: SELF-INTERACTION CORRECTION;    DENSITY-FUNCTIONAL THEORY;    HEXAGONAL BORON-NITRIDE;    ELECTRONIC-STRUCTURE;    STATES;    APPROXIMATION;    PHOTOEMISSION;    ENERGIES;    ACCURATE;    SURFACES;   

DOI  :  10.1103/PhysRevB.93.085204

来源: SCIE

【 摘 要 】

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 (B12N12) and graphene (C-24)] to emphasize the wide applicability of the method.

【 授权许可】

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