Computational investigation of intrinsic localization in crystalline Si

N. K. Voulgarakis, G. Hadjisavvas, P. C. Kelires, G. P. Tsironis

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

We investigate numerically existence and dynamical properties of intrinsic localization in crystalline silicon through the use of interatomic Tersoff force fields. We find a band of intrinsic localized modes (discrete breathers) each with lifetime of at least 60 ps in the spectral region 548-578cm−1, located just above the zone end phonon frequency calculated at 536cm−1. The localized modes extend to more than second neighbors and involve pair central-atom compressions in the range from 6.1% to 8.6% of the covalent bond length per atom. Finite temperature simulations show that they remain robust to room temperatures or higher with a typical lifetime equal to 6 ps.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number11
DOIs
Publication statusPublished - Mar 23 2004

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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