N Martsinovich et al 2003 J. Phys.: Condens. Matter 15 S2815 doi:10.1088/0953-8984/15/39/006
N Martsinovich1, M I Heggie1 and C P Ewels1,2
Show affiliationsWe report the results of first-principles calculations on the early stages of hydrogen aggregation in silicon and diamond. We demonstrate that the hydrogenated glide dislocation dipole is the preferred structure for small numbers of H atoms in silicon and that it expands by dislocation glide, with hydrogen condensing in the shuffle plane between the dislocations. This structure is a good candidate for the initial stage in the development of hydrogen-induced platelets. We investigate the effect of shear and dilation on the energies of hydrogenated structures and compare the relative stabilities of these structures in silicon and diamond. We describe the method of determination of the Burgers vectors of dilation and shear for the dislocation dipoles by varying the lattice vectors of their supercells.
61.50.Ah Theory of crystal structure, crystal symmetry; calculations and modeling
Issue 39 (8 October 2003)
Received 7 August 2003
Published 19 September 2003
N Martsinovich et al 2003 J. Phys.: Condens. Matter 15 S2815
B J Powell 2006 J. Phys.: Condens. Matter 18 L575
Nikolai V. Voshchinnikov and John S. Mathis 1999 ApJ 526 257
D Babusci and M Giovannini 2000 Class. Quantum Grav. 17 2621
Aigen Li et al 2003 ApJ 598 L51
M R Dennis 2004 J. Phys. A: Math. Gen. 37 9487
Alexandre Amblard and Asantha Cooray 2007 ApJ 670 903
M. Takeda et al. 1999 ApJ 522 225
E. Schinnerer et al. 2000 ApJ 533 850
U De Angelis et al 1980 J. Phys. C: Solid State Phys. 13 3649