Assessing the driving force of a structural distortion by the simulated evolution of the local density of states

Francesca Tavazza, Valeria Meregalli, Leo Miglio, Massimo Celino

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

In this paper we show that the driving force leading to the metal-semiconductor structural phase transition occurring in epitaxial (Formula presented) 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. © 1999 The American Physical Society.
Original languageEnglish
Pages (from-to)3480 - 3488
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume59
Issue number5
DOIs
Publication statusPublished - 1999

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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