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Start Over Author "Celino, M." Journal physical review b
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7. Assessing the driving force of a structural distortion by the simulated evolution of the local density of states

Author

F. Tavazza, Massimo Celino, Valeria Meregalli, Leo Miglio, Tavazza, F, Meregalli, V, Miglio, L, and Celino, M

Subjects
Physics, Condensed Matter::Materials Science, Molecular dynamics, Structural phase, Variable (computer science), Local density of states, Condensed matter physics, Distortion, Density of states, Condensed Matter::Strongly Correlated Electrons, Point (geometry), Epitaxy, Density of States
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].

Published
1999
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