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Title: Computational investigation of intrinsic localization in crystalline Si
Authors: Voulgarakis, Nikolaos K. 
Hadjisavvas, George C. 
Kelires, Pantelis C. 
Keywords: Silicon
Mathematical analysis
Issue Date: 2004
Publisher: APS American Physical Society
Source: Physical Review B - Condensed Matter and Materials Physics,2004, Volume 69, Issue 11
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 548-578 cm -1, located just above the zone end phonon frequency calculated at 536 cm-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.
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.69.113201
Rights: © 2004 The American Physical Society
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