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Electronic Structure and Total-Energy of FeSi2 Pseudomorphic Phases

Published online by Cambridge University Press:  03 September 2012

Leo Miglio  and
Giovanna Malegori
Leo Miglio
Affiliation:
Dipartimento di Fisica dell'Università, via Celoria 16, 1-20133 Milano, Italy
Giovanna Malegori
Affiliation:
Dipartimento di Fisica dell'Università, via Celoria 16, 1-20133 Milano, Italy
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Abstract

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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 320: Symposium D – Silicides, Germanides, and Their Interfaces , 1993 , 109
Copyright
Copyright © Materials Research Society 1994

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References

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