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All-electron first-principles supercell total-energy calculation of the vacancy formation energy in aluminium

Publication ,  Journal Article
Mehl, MJ; Klein, BM
Published in: Physica B: Physics of Condensed Matter
June 1, 1991

We use the first-principles all-electron linearized augumented plane-wave (LAPW) method to perform self-consistent total-energy electronic structure calculations for the vacancy formation energy in aluminum in the supercell approximation. The method makes no uncontrolled approximations for the shape of the potential. Supercells with 4, 8, 16 and 27 sites are used. When no relaxation is allowed, the formation energy is 0.87, 0.88, 0.89 and 0.86 eV for the 4-, 8-, 16-, and 27-site supercells, respectively. When some of the atoms are allowed to relax about the vacancy the formation energy is lowered by 0.05 eV in the 16-site cell and 0.03 eV in the 27-site cell. These results are in semiquantitative agreement with the experimental formation energy of 0.66 eV. The dependence of the formation energy on cell size is discussed. © 1991.

Duke Scholars

Published In

Physica B: Physics of Condensed Matter

DOI

ISSN

0921-4526

Publication Date

June 1, 1991

Volume

172

Issue

1-2

Start / End Page

211 / 215

Related Subject Headings

  • General Physics
  • 5104 Condensed matter physics
  • 0303 Macromolecular and Materials Chemistry
  • 0206 Quantum Physics
  • 0204 Condensed Matter Physics
 

Citation

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Chicago
ICMJE
MLA
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Mehl, M. J., & Klein, B. M. (1991). All-electron first-principles supercell total-energy calculation of the vacancy formation energy in aluminium. Physica B: Physics of Condensed Matter, 172(1–2), 211–215. https://doi.org/10.1016/0921-4526(91)90433-F
Mehl, M. J., and B. M. Klein. “All-electron first-principles supercell total-energy calculation of the vacancy formation energy in aluminium.” Physica B: Physics of Condensed Matter 172, no. 1–2 (June 1, 1991): 211–15. https://doi.org/10.1016/0921-4526(91)90433-F.
Mehl MJ, Klein BM. All-electron first-principles supercell total-energy calculation of the vacancy formation energy in aluminium. Physica B: Physics of Condensed Matter. 1991 Jun 1;172(1–2):211–5.
Mehl, M. J., and B. M. Klein. “All-electron first-principles supercell total-energy calculation of the vacancy formation energy in aluminium.” Physica B: Physics of Condensed Matter, vol. 172, no. 1–2, June 1991, pp. 211–15. Scopus, doi:10.1016/0921-4526(91)90433-F.
Mehl MJ, Klein BM. All-electron first-principles supercell total-energy calculation of the vacancy formation energy in aluminium. Physica B: Physics of Condensed Matter. 1991 Jun 1;172(1–2):211–215.
Journal cover image

Published In

Physica B: Physics of Condensed Matter

DOI

ISSN

0921-4526

Publication Date

June 1, 1991

Volume

172

Issue

1-2

Start / End Page

211 / 215

Related Subject Headings

  • General Physics
  • 5104 Condensed matter physics
  • 0303 Macromolecular and Materials Chemistry
  • 0206 Quantum Physics
  • 0204 Condensed Matter Physics