Computational investigation of intrinsic localization in crystalline Si

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

Research output: Contribution to journalArticle

39 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 548-578 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.

Original languageEnglish
Article number113201
Pages (from-to)1132011-1132014
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number11
Publication statusPublished - Mar 2004
Externally publishedYes

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Crystalline materials
interatomic forces
life (durability)
Atoms
Covalent bonds
covalent bonds
Bond length
Silicon
field theory (physics)
atoms
Temperature
silicon
room temperature
simulation
temperature

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Voulgarakis, N. K., Hadjisavvas, G., Kelires, P. C., & Tsironis, G. P. (2004). Computational investigation of intrinsic localization in crystalline Si. Physical Review B - Condensed Matter and Materials Physics, 69(11), 1132011-1132014. [113201].

Computational investigation of intrinsic localization in crystalline Si. / Voulgarakis, N. K.; Hadjisavvas, G.; Kelires, P. C.; Tsironis, G. P.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 69, No. 11, 113201, 03.2004, p. 1132011-1132014.

Research output: Contribution to journalArticle

Voulgarakis, NK, Hadjisavvas, G, Kelires, PC & Tsironis, GP 2004, 'Computational investigation of intrinsic localization in crystalline Si', Physical Review B - Condensed Matter and Materials Physics, vol. 69, no. 11, 113201, pp. 1132011-1132014.
Voulgarakis NK, Hadjisavvas G, Kelires PC, Tsironis GP. Computational investigation of intrinsic localization in crystalline Si. Physical Review B - Condensed Matter and Materials Physics. 2004 Mar;69(11):1132011-1132014. 113201.
Voulgarakis, N. K. ; Hadjisavvas, G. ; Kelires, P. C. ; Tsironis, G. P. / Computational investigation of intrinsic localization in crystalline Si. In: Physical Review B - Condensed Matter and Materials Physics. 2004 ; Vol. 69, No. 11. pp. 1132011-1132014.
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