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Tight-binding study of hcp Zn and Cd

Publication ,  Journal Article
Sha, XW; Papaconstantopoulos, DA; Mehl, MJ; Bernstein, N
Published in: Physical Review B - Condensed Matter and Materials Physics
November 28, 2011

We have developed tight-binding Hamiltonians for the hcp transition metals zinc and cadmium based on the Naval Research Laboratory tight-binding method. The Hamiltonians have a nonorthogonal basis and are derived by fitting to band structures and total energies of first-principles linearized augmented plane-wave calculations. We have applied this approach to compute the ground-state behavior, phase stability, band structures, densities of states, elastic moduli, and phonon frequencies for both Zn and Cd, and have found good agreement with available experimental and theoretical data in most cases. This approach also enables us to perform large-scale molecular dynamics simulations to calculate the vacancy formation energies, atomic mean-square displacements and coefficients of thermal expansion, at a small fractional cost of computational times compared with first-principles techniques. ©2011 American Physical Society.

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Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

November 28, 2011

Volume

84

Issue

18

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Sha, X. W., Papaconstantopoulos, D. A., Mehl, M. J., & Bernstein, N. (2011). Tight-binding study of hcp Zn and Cd. Physical Review B - Condensed Matter and Materials Physics, 84(18). https://doi.org/10.1103/PhysRevB.84.184109
Sha, X. W., D. A. Papaconstantopoulos, M. J. Mehl, and N. Bernstein. “Tight-binding study of hcp Zn and Cd.” Physical Review B - Condensed Matter and Materials Physics 84, no. 18 (November 28, 2011). https://doi.org/10.1103/PhysRevB.84.184109.
Sha XW, Papaconstantopoulos DA, Mehl MJ, Bernstein N. Tight-binding study of hcp Zn and Cd. Physical Review B - Condensed Matter and Materials Physics. 2011 Nov 28;84(18).
Sha, X. W., et al. “Tight-binding study of hcp Zn and Cd.” Physical Review B - Condensed Matter and Materials Physics, vol. 84, no. 18, Nov. 2011. Scopus, doi:10.1103/PhysRevB.84.184109.
Sha XW, Papaconstantopoulos DA, Mehl MJ, Bernstein N. Tight-binding study of hcp Zn and Cd. Physical Review B - Condensed Matter and Materials Physics. 2011 Nov 28;84(18).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

November 28, 2011

Volume

84

Issue

18

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences