Electronic Structure and Total-Energy of FeSi2 Pseudomorphic Phases
Published online by Cambridge University Press: 03 September 2012
By fitting orthogonal tight binding parameters to the ab inlio bands of Calciumfluorite FeSi2 (γ-phase) and Cesiumcloride FeSi, we calculate the electronic structure (bands and density of states) and the total-energy of the semiconductive, orthorombic β-phase and the disordered, cubic one. The latter, the γ and the β nfigurations, 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.
- Research Article
- MRS Online Proceedings Library (OPL) , Volume 320: Symposium D – Silicides, Germanides, and Their Interfaces , 1993 , 109
- Copyright © Materials Research Society 1994