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Title: Better band gaps with asymptotically corrected local exchange potentials

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 (B 12N 12) and graphene (C 24)] 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:
Report Number(s):
IS-J-8779
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1600741
Grant/Contract Number:
AC02-07CH11358
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)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
OSTI Identifier:
1240739
Alternate Identifier(s):
OSTI ID: 1238704

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., 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. doi:10.1103/PhysRevB.93.085204.
Singh, Prashant, Harbola, Manoj K., Hemanadhan, M., Mookerjee, Abhijit, and Johnson, D. D.. 2016. "Better band gaps with asymptotically corrected local exchange potentials". United States. doi: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 = {2016},
month = {2}
}