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
Miglio, L., Celino, M., Meregalli, V., Tavazza, F. (1996). Structural phase transition from fluorite to orthorhombic FeSi 2 by tight binding molecular dynamics. In MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS (pp.345-350). Pittsburgh : Materials Research Society [10.1557/PROC-408-345].
Structural phase transition from fluorite to orthorhombic FeSi 2 by tight binding molecular dynamics
MIGLIO, LEONIDA;
1996
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
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