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 FeSi2 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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
Miglio, L., Meregalli, V., Tavazza, F., & Celino, M. (1997). Analysis of the metal-semiconductor structural phase transition in FeSi. Europhysics Letters, 37(6), 415 - 420. https://doi.org/10.1209/epl/i1997-00165-4