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