By fitting orthogonal tight binding parameters to the ab initio bands of Calciumfluorite FeSi 2 (gamma-phase) and Cesiumchloride FeSi, we calculate the electronic structure (bands and density of states) and the total-energy of the semiconductive, orthorombic beta-phase and the disordered, cubic one. The latter, the gamma and the beta configurations, have been recently observed at different annealing temperatures in thin films grown on Si(111) by Molecular Beam Epitaxy. The transferability of our method among different phases allows for a comparison of the cohesive energy curves which, in turn, supplies an interpretation of the relative stability and the growth kinetics
Miglio, L., Malegori, G. (1994). Electronic structure and total-energy of FeSi2 pseudomorphic phases. Intervento presentato a: Silicides, Germanides, and Their Interfaces. Symposium, Boston, MA, USA.
Electronic structure and total-energy of FeSi2 pseudomorphic phases
Miglio, L;
1994
Abstract
By fitting orthogonal tight binding parameters to the ab initio bands of Calciumfluorite FeSi 2 (gamma-phase) and Cesiumchloride FeSi, we calculate the electronic structure (bands and density of states) and the total-energy of the semiconductive, orthorombic beta-phase and the disordered, cubic one. The latter, the gamma and the beta configurations, have been recently observed at different annealing temperatures in thin films grown on Si(111) by Molecular Beam Epitaxy. The transferability of our method among different phases allows for a comparison of the cohesive energy curves which, in turn, supplies an interpretation of the relative stability and the growth kinetics
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