Assessing the driving force of a structural distortion by the simulated evolution of the local density of states
- 1 February 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 59 (5) , 3480-3488
- https://doi.org/10.1103/physrevb.59.3480
Abstract
In this paper we show that the driving force leading to the metal-semiconductor structural phase transition occurring in epitaxial FeSi2 with film thickness, originates from a local Jahn-Teller distortion. This effect can be straightforwardly seen by the analysis of the site-projected density of states during a variable cell molecular dynamics for the bulk configuration. We point out that the evolution of the local density of states is a reliable and powerful tool solely provided by tight-binding molecular dynamics. [S0163-1829(99)00905-4].This publication has 25 references indexed in Scilit:
- Phonon mechanism for the orthorhombic distortion inas compared to cubicPhysical Review B, 1996
- Origin and nature of the band gap in β-Physical Review B, 1995
- New Epitaxially Stabilized CoSi Phase with the CsCl StructurePhysical Review Letters, 1995
- Electronic structure and bonding in epitaxially stabilized cubic iron silicidesPhysical Review B, 1993
- Real-Space Imaging of the First Stages of FeSi 2 Epitaxially Grown on Si(111): Nucleation and Atomic StructureEurophysics Letters, 1992
- Electronic structure of β-Physical Review B, 1990
- Canonical dynamics: Equilibrium phase-space distributionsPhysical Review A, 1985
- High-Strain-Rate Plastic Flow Studied via Nonequilibrium Molecular DynamicsPhysical Review Letters, 1982
- Strain fluctuations and elastic constantsThe Journal of Chemical Physics, 1982
- Structure cristalline du disiliciure de fer, FeSi2βActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1971