8 research outputs found
Stable fourfold configurations for small vacancy clusters in silicon from ab initio calculations
Using density-functional-theory calculations, we have identified new stable
configurations for tri-, tetra-, and penta-vacancies in silicon. These new
configurations consist of combinations of a ring-hexavacancy with three, two,
or one interstitial atoms, respectively, such that all atoms remain fourfold.
As a result, their formation energies are lower by 0.6, 1.0, and 0.6 eV,
respectively, than the ``part of a hexagonal ring'' configurations, believed up
to now to be the lowest-energy states