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:
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