Physics – Condensed Matter – Materials Science
Scientific paper
2000-11-09
Physics
Condensed Matter
Materials Science
6 pages, 5 postscript figures
Scientific paper
10.1088/0953-8984/12/49/302
Based on {\em ab initio} calculation, we propose a new structure for the fundamental excitation of the reconstructed 30$^\circ$ partial dislocation in silicon. This soliton has a rare structure involving a five-fold coordinated atom near the dislocation core. The unique electronic structure of this defect is consistent with the electron spin resonance signature of the hitherto enigmatic thermally stable R center of plastically deformed silicon. We present the first {\em ab initio} determination of the free energy of the soliton, which is also in agreement with the experimental observation. This identification suggests the possibility of an experimental determination of the density of solitons, a key defect in understanding the plastic flow of the material.
Arias Tomás A.
Csanyi Gabor
Engeness Torkel D.
Ismail-Beigi Sohrab
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