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2012--Jiang-C-Morgan-D-Szlufarska-I--Si-C

Citation: C. Jiang, D. Morgan, and I. Szlufarska (2012), "Carbon tri-interstitial defect: A model for the DII center", Physical Review B, 86(14), . DOI: 10.1103/physrevb.86.144118.
Abstract: Using a combination of random configuration sampling, molecular dynamics simulated annealing with empirical potential, and ensuing structural refinement by first-principles density functional calculations, we perform an extensive ground-state search for the most stable configurations of small carbon interstitial clusters in SiC. Our search reveals a "magic" cluster number of three atoms, where the formation energy per interstitial shows a distinct minimum. A carbon tri-interstitial cluster with trigonal C3v symmetry is discovered, in which all carbon atoms are fourfold coordinated. In addition to its special thermodynamic stability, its localized vibrational modes are also in a very good agreement with the experimental photoluminescence spectra of the DII center in both 3C- and 4H-SiC. The DII center is one of the most persistent defects in SiC, and we propose that the discovered carbon tri-interstitial is responsible for this center.

LAMMPS pair_style edip/multi (2012--Jiang-C--Si-C--LAMMPS--ipr1)
See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution. It is listed as being contributed by Chao Jiang (University of Wisconsin)
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Date Created: October 5, 2010 | Last updated: April 26, 2019