APPLICATION OF A TIGHT-BINDING TOTAL-ENERGY METHOD FOR AL, GA, AND IN

Citation
Sh. Yang et al., APPLICATION OF A TIGHT-BINDING TOTAL-ENERGY METHOD FOR AL, GA, AND IN, Physical review. B, Condensed matter, 57(4), 1998, pp. 2013-2016
Citations number
27
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
57
Issue
4
Year of publication
1998
Pages
2013 - 2016
Database
ISI
SICI code
0163-1829(1998)57:4<2013:AOATTM>2.0.ZU;2-N
Abstract
We apply our tight-binding (TB) methodology to the sp metals Al, Ga, a nd In, all of which have distinctive ground states. The results show t hat this approach works as well for such elements as it does for trans ition 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 st ates of both Ga and In, without inclusion of the corresponding first-p rinciples data in the fit. In addition, we note the success of our met hod in Al, a metal not normally described by TB.