Stable fourfold configurations for small vacancy clusters in silicon from ab initio calculations

Details Stable fourfold configurations for small vacancy clusters in silicon from ab initio calculations Stable fourfold configurations for small vacancy clusters in silicon from ab initio calculations

2004-05-07

arxiv.org/abs/cond-mat/0405152v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevLett.92.255504

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.

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