Gábor Csányi et al 2000 J. Phys.: Condens. Matter 12 10029 doi:10.1088/0953-8984/12/49/302
Gábor Csányi1, Torkel D Engeness1, Sohrab Ismail-Beigi2 and T A Arias3
Show affiliationsOn the basis of ab initio calculation, we propose a new structure for the fundamental excitation of the reconstructed 30° partial dislocation in silicon. This soliton has a rare structure involving a fivefold-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 centre of plastically deformed silicon. We present the first 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.
61.72.Bb Theories and models of crystal defects
71.20.Mq Elemental semiconductors
71.15.-m Methods of electronic structure calculations
61.72.Lk Linear defects: dislocations, disclinations
61.72.Dd Experimental determination of defects by diffraction and scattering
Issue 49 (11 December 2000)
Received 28 September 2000
Gábor Csányi et al 2000 J. Phys.: Condens. Matter 12 10029
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