Numerical simulations and modeling of the stability of noble gas atoms in interaction with vacancies in silicon

摘要: In order to identify the main actors during initial steps of formation noble gas filled bubbles, we have performed an extensive investigation a single atom (helium, neon, argon, krypton, xenon) as interstitial or in interaction with monovacancy and divacancy silicon. Density functional calculations generalized gradient approximation allowed us for determining structure stability various configurations. We found that configurations are especially relevant helium, lesser extent neon. Heavy species predicted form complexes vacancies, except out-of-equilibrium situations where original bond-centered configuration is favored. Besides, propose model combining repulsive between host local electronic density atom, elastic description this deformable spherical inclusion into homogeneous isotropic medium. This shown provide appropriate description, light such helium