Energetics of stacking boundaries
on the {0001} surfaces of silicon carbide.
MJ Rutter, V Heine, J Phys Cond Matt (1997) vol 9 pg 8213
Abstract
Silicon carbide often grows in the cubic phase under conditions where
this is not the most stable phase. Ab initio calculations are
presented which determine the energy of a stacking reversal at the
(0001) and (000$\bar{1}$) surfaces of silicon carbide, and thus
whether the cubic form is preferred in the vicinity of a free
surface. In these calculations the surfaces are not reconstructed but
hydrogen terminated, and care is taken to eliminate the spurious
dipole-dipole interaction caused by the imposition of periodic
boundary conditions, and also in estimating the amount of residual
ionic relaxation. These calculations do show a clear distinction of
13 meV per surface pair between between the silicon and carbon
surfaces, although the results are not in complete agreement with
experminent.
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