| Issue |
Europhys. Lett.
Volume 37, Number 6, February III 1997
|
|
|---|---|---|
| Page(s) | 415 - 420 | |
| Section | Condensed matter: electronic structure, electrical, magnetic and optical properties | |
| DOI | https://doi.org/10.1209/epl/i1997-00165-4 | |
| Published online | 01 September 2002 | |
Analysis of the metal-semiconductor structural phase transition in FeSi2 by tight-binding molecular dynamics
1
Istituto Nazionale di Fisica della Materia and Dipartimento di Fisica dell'Università, via Celoria 16, I-20133 Milano, Italy
2
Ente per le Nuove Tecnologie, ENEA, CRE della Casaccia, P.O. 2400, 00100 Roma, Italy
Received:
30
May
1996
Accepted:
14
January
1997
We show that tight-binding molecular dynamics provides a detailed description
of the relations between structural deformations and changes in the electronic
features during a Jahn-Teller process. In this case the metal-semiconductor
displacitive phase transition occurring in epitaxial 
with film thickness
can be correctly reproduced and interpreted by variable cell molecular dynamics
for the bulk configuration. We show that it actually corresponds to a pattern
of local Jahn-Teller distortions occurring at selected sites in different
times, so that the configurational evolution cannot be described by a global
coordinate.
PACS: 71.15.Fv – Atomic- and molecular-orbital methods (including tight binding approximation, valence-band method, etc.) / 71.15.Pd – Molecular dynamics calculations (Car-Parrinello) and other numerical simulations / 61.50.Ks – Crystallographic aspects of phase transformations; pressure effects
© EDP Sciences, 1997
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