First-principles study of He in Si
- 15 November 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 46 (19) , 12806-12809
- https://doi.org/10.1103/physrevb.46.12806
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.Keywords
This publication has 20 references indexed in Scilit:
- Hydrogen- and helium-implanted silicon: Low-temperature positron-lifetime studiesPhysical Review B, 1991
- Helium desorption/permeation from bubbles in silicon: A novel method of void productionNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 1987
- Unified Approach for Molecular Dynamics and Density-Functional TheoryPhysical Review Letters, 1985
- Pseudopotentials that work: From H to PuPhysical Review B, 1982
- Efficacious Form for Model PseudopotentialsPhysical Review Letters, 1982
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Quantitative thermal desorption spectrometry of ionically implanted inert gases—II. Technical requirementsVacuum, 1981
- Quantitative thermal desorption spectrometry of ionically implanted inert gases—I. Fundamental aspectsVacuum, 1981
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980
- On the permeation of hydrogen and helium in single crystal silicon and germanium at elevated temperaturesPhysica, 1956