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
APA
Chicago
ICMJE
MLA
NLM
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