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Structural Phase Transition from Fluorite to Orthorhombic FeSi2 by Tight Binding Molecular Dynamics

Published online by Cambridge University Press:  10 February 2011

Leo Miglio ,
Massimo Celino ,
Valeria Meregalli  and
Francesca Tavazza
Leo Miglio
Affiliation:
Istituto Nazionale di Fisica della Materia and Dipartimento di Fisica dell' Universita di Milano, via Celoria 16, 20133 MILANO, Italy.
Massimo Celino
Affiliation:
Istituto Nazionale di Fisica della Materia and Dipartimento di Fisica dell' Universita di Milano, via Celoria 16, 20133 MILANO, Italy. Ente per le Nuove Tecnologie, ENEA, C.R.E. della Casaccia, P.O. 2400, 00100 Roma, Italy.
Valeria Meregalli
Affiliation:
Istituto Nazionale di Fisica della Materia and Dipartimento di Fisica dell' Universita di Milano, via Celoria 16, 20133 MILANO, Italy.
Francesca Tavazza
Affiliation:
Istituto Nazionale di Fisica della Materia and Dipartimento di Fisica dell' Universita di Milano, via Celoria 16, 20133 MILANO, Italy.
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Abstract

In this paper we report a molecular dynamics simulation at constant pressure and constant temperature of the structural phase transition occurring in epitaxial FeSi2 from the fluorite phase (metallic and pseudomorphic) to orthorhombic one (semiconductor and bulk stable). The evolution of the electronic density of states is carefully monitored during the transformation and we can show that the Jahn-Teller coupling between the density of states at the Fermi level and the lattice deformation drives the metal-semiconductor transition.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 345
Copyright
Copyright © Materials Research Society 1996

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