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.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Mar 23 2004|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics