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Title: Better band gaps with asymptotically corrected local exchange potentials

Abstract

In this study, 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 (C24)] to emphasize the wide applicability of the method.

Authors:
 [1];  [2];  [2];  [3];  [1]
  1. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
  2. Indian Institute of Technology, Kanpur (India)
  3. S. N. Bose National Centre for Basic Sciences, Kolkata (India)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1240739
Alternate Identifier(s):
OSTI ID: 1238704
Report Number(s):
IS-J-8779
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1600741
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Citation Formats

Singh, Prashant, Harbola, Manoj K., Hemanadhan, M., Mookerjee, Abhijit, and Johnson, D. D. Better band gaps with asymptotically corrected local exchange potentials. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.93.085204.
Singh, Prashant, Harbola, Manoj K., Hemanadhan, M., Mookerjee, Abhijit, & Johnson, D. D. Better band gaps with asymptotically corrected local exchange potentials. United States. https://doi.org/10.1103/PhysRevB.93.085204
Singh, Prashant, Harbola, Manoj K., Hemanadhan, M., Mookerjee, Abhijit, and Johnson, D. D. Mon . "Better band gaps with asymptotically corrected local exchange potentials". United States. https://doi.org/10.1103/PhysRevB.93.085204. https://www.osti.gov/servlets/purl/1240739.
@article{osti_1240739,
title = {Better band gaps with asymptotically corrected local exchange potentials},
author = {Singh, Prashant and Harbola, Manoj K. and Hemanadhan, M. and Mookerjee, Abhijit and Johnson, D. D.},
abstractNote = {In this study, 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 (C24)] to emphasize the wide applicability of the method.},
doi = {10.1103/PhysRevB.93.085204},
journal = {Physical Review B},
number = 8,
volume = 93,
place = {United States},
year = {Mon Feb 22 00:00:00 EST 2016},
month = {Mon Feb 22 00:00:00 EST 2016}
}

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