Sw. Han et J. Ihm, STRUCTURAL AND ELECTRONIC-PROPERTIES OF DIAMOND WITH HYPOTHETICAL VACANCIES STABILIZED BY NITROGEN OR BORON ATOMS, Physical review. B, Condensed matter, 55(23), 1997, pp. 15349-15352
In an effort to understand the behavior of hard materials in the prese
nce of Vacancies or impurities, we study the structural and electronic
properties of diamond with specified vacancies. In our model, five ca
rbon atoms in the shape of a centered tetrahedron are missing and 12 c
arbon atoms surrounding the vacancy are replaced by nitrogen or boron
atoms. The bulk modulus of the material with nitrogen substitution is
greater than that without substitution around vacancy, although it is
still slightly smaller-than that of vacancy-free diamond. Boron substi
tution results in a substantial relaxation of atomic positions and a l
arge reduction in bulk modulus: Born's criterion for mechanical stabil
ity is satisfied in both cases. The calculated electronic structures.
suggest that the doping of N atoms around the vacancy as modeled here
fails to generate conduction electrons while that of B atoms successfu
lly produces conducting holes.