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Application of a tight-binding total-energy method for Al, Ga, and

Publication ,  Journal Article
Yang, SH; Mehl, MJ; Papaconstantopoulos, D
Published in: Physical Review B - Condensed Matter and Materials Physics
January 1, 1998

We apply our tight-binding (TB) methodology to the (Formula presented) metals Al, Ga, and In, all of which have distinctive ground states. The results show that this approach works as well for such elements as it does for transition metals. Bulk properties such as lattice constants, bulk moduli, and elastic constants were found to be consistent with experiments. We emphasize that our method successfully predicts the correct ground states of both Ga and In, without inclusion of the corresponding first-principles data in the fit. In addition, we note the success of our method in Al, a metal not normally described by TB. © 1998 The American Physical Society.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 1998

Volume

57

Issue

4

Start / End Page

R2013 / R2016

Related Subject Headings

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

Citation

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ICMJE
MLA
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Yang, S. H., Mehl, M. J., & Papaconstantopoulos, D. (1998). Application of a tight-binding total-energy method for Al, Ga, and. Physical Review B - Condensed Matter and Materials Physics, 57(4), R2013–R2016. https://doi.org/10.1103/PhysRevB.57.R2013
Yang, S. H., M. J. Mehl, and D. Papaconstantopoulos. “Application of a tight-binding total-energy method for Al, Ga, and.” Physical Review B - Condensed Matter and Materials Physics 57, no. 4 (January 1, 1998): R2013–16. https://doi.org/10.1103/PhysRevB.57.R2013.
Yang SH, Mehl MJ, Papaconstantopoulos D. Application of a tight-binding total-energy method for Al, Ga, and. Physical Review B - Condensed Matter and Materials Physics. 1998 Jan 1;57(4):R2013–6.
Yang, S. H., et al. “Application of a tight-binding total-energy method for Al, Ga, and.” Physical Review B - Condensed Matter and Materials Physics, vol. 57, no. 4, Jan. 1998, pp. R2013–16. Scopus, doi:10.1103/PhysRevB.57.R2013.
Yang SH, Mehl MJ, Papaconstantopoulos D. Application of a tight-binding total-energy method for Al, Ga, and. Physical Review B - Condensed Matter and Materials Physics. 1998 Jan 1;57(4):R2013–R2016.

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 1998

Volume

57

Issue

4

Start / End Page

R2013 / R2016

Related Subject Headings

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