Analysis of the metal-semiconductor structural phase transition in FeSi2 by tight-binding molecular dynamics
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
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