Application of a Tight-Binding total energy method for Al, Ga and In
Abstract
Recently a tight binding method (Michael J. Mehl and Dimitrios A. Papaconstantopoulos Phys. 54), 4519 (1996). was introduced for transition metals, which was based on fitting to energy bands and total energies of a few structures calculated from first-principles. This method was shown to work well for calculating elastic constants, vacancy formation energies, surface energies and phonon spectra for all monatomic transition metals in the periodic table. We apply the same method to find the tight binding parameters for Al, Ga and In, each of which has three valence electrons. We show that the tight binding method predicts the correct ground state structure and energy-volume behavior for several structures which are not even fitted. Details of the method such as the symmetry information of the energy bands during the fitting procedure and other technical issues will be presented.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1997
- Bibcode:
- 1997APS..MAR.J2407Y