First-principles study of He in Si

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Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
1992-11-15
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Mcode
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Language
en
Pages
4
12806-12809
Series
Physical Review B, Volume 46, issue 19
Abstract
We have performed first-principles calculations for He atoms in a Si lattice. From dynamic total-energy minimization we obtain the relaxations of the Si atoms around the impurity and the corresponding total energies. The calculated heat of solution and the diffusion constant of He in Si are in good agreement with experiment. There is a net attraction between two tetrahedral He interstitials, leading to a binding energy of 0.08 eV for He atoms at neighboring interstices. On the other hand, Si vacancies are found not to trap He atoms. The consequences of these results to He-bubble nucleation and growth are discussed.
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Alatalo , M , Puska , M J & Nieminen , R M 1992 , ' First-principles study of He in Si ' , Physical Review B , vol. 46 , no. 19 , pp. 12806-12809 . https://doi.org/10.1103/PhysRevB.46.12806