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].
Tavazza, F., Meregalli, V., Miglio, L., Celino, M. (1999). Assessing the driving force of a structural distortion by the simulated evolution of the local density of states. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 59(5), 3480-3488 [10.1103/PhysRevB.59.3480].
Assessing the driving force of a structural distortion by the simulated evolution of the local density of states
MIGLIO, LEONIDA;
1999
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].I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.