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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;Phonons||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.||URI:||http://ktisis.cut.ac.cy/handle/10488/7552||ISSN:||1098-0121||DOI:||10.1103/PhysRevB.69.113201||Rights:||© 2004 The American Physical Society||Type:||Article|
|Appears in Collections:||Άρθρα/Articles|
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