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Application of the NRL tight-binding method to the heavy elements Pb and Po

Publication ,  Journal Article
Lach-Hab, M; Akdim, B; Papaconstantopoulos, DA; Mehl, MJ; Bernstein, N
Published in: Journal of Physics and Chemistry of Solids
November 1, 2004

We have applied the NRL tight-binding (TB) method to study the mechanical and electronic properties of the heavy elements Pb and Po. The predicted properties include ground-state structure, electronic band structure and elastic moduli. Phonon-dispersion curves at T=0 K were also determined. As demonstrated in this paper, the results are in good agreement with the full potential linearized augmented plane wave calculations and the available experimental data. In addition, we performed molecular-dynamics simulations to obtain various temperature-dependent quantities of Pb such as the atomic mean-square displacement, Debye-Waller factor and thermal expansion coefficient. With our TB we have also calculated the vacancy formation energy of Pb. Finally, we report on the effects of spin-orbit coupling, through our TB scheme, on electronic structure and energetic properties. © 2004 Elsevier Ltd. All rights reserved.

Duke Scholars

Published In

Journal of Physics and Chemistry of Solids

DOI

ISSN

0022-3697

Publication Date

November 1, 2004

Volume

65

Issue

11

Start / End Page

1837 / 1842

Related Subject Headings

  • Physical Chemistry
  • 5104 Condensed matter physics
  • 3403 Macromolecular and materials chemistry
  • 3402 Inorganic chemistry
  • 0912 Materials Engineering
  • 0306 Physical Chemistry (incl. Structural)
  • 0204 Condensed Matter Physics
 

Citation

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MLA
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Lach-Hab, M., Akdim, B., Papaconstantopoulos, D. A., Mehl, M. J., & Bernstein, N. (2004). Application of the NRL tight-binding method to the heavy elements Pb and Po. Journal of Physics and Chemistry of Solids, 65(11), 1837–1842. https://doi.org/10.1016/j.jpcs.2004.06.020
Lach-Hab, M., B. Akdim, D. A. Papaconstantopoulos, M. J. Mehl, and N. Bernstein. “Application of the NRL tight-binding method to the heavy elements Pb and Po.” Journal of Physics and Chemistry of Solids 65, no. 11 (November 1, 2004): 1837–42. https://doi.org/10.1016/j.jpcs.2004.06.020.
Lach-Hab M, Akdim B, Papaconstantopoulos DA, Mehl MJ, Bernstein N. Application of the NRL tight-binding method to the heavy elements Pb and Po. Journal of Physics and Chemistry of Solids. 2004 Nov 1;65(11):1837–42.
Lach-Hab, M., et al. “Application of the NRL tight-binding method to the heavy elements Pb and Po.” Journal of Physics and Chemistry of Solids, vol. 65, no. 11, Nov. 2004, pp. 1837–42. Scopus, doi:10.1016/j.jpcs.2004.06.020.
Lach-Hab M, Akdim B, Papaconstantopoulos DA, Mehl MJ, Bernstein N. Application of the NRL tight-binding method to the heavy elements Pb and Po. Journal of Physics and Chemistry of Solids. 2004 Nov 1;65(11):1837–1842.
Journal cover image

Published In

Journal of Physics and Chemistry of Solids

DOI

ISSN

0022-3697

Publication Date

November 1, 2004

Volume

65

Issue

11

Start / End Page

1837 / 1842

Related Subject Headings

  • Physical Chemistry
  • 5104 Condensed matter physics
  • 3403 Macromolecular and materials chemistry
  • 3402 Inorganic chemistry
  • 0912 Materials Engineering
  • 0306 Physical Chemistry (incl. Structural)
  • 0204 Condensed Matter Physics