Please use this identifier to cite or link to this item: https://doi.org/10.1103/PhysRevB.76.033303
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dc.titleFirst-principles simulations of Si vacancy diffusion in erbium silicide
dc.contributor.authorPeng, G.W.
dc.contributor.authorFeng, Y.P.
dc.contributor.authorBouville, M.
dc.contributor.authorChi, D.Z.
dc.contributor.authorHuan, A.C.H.
dc.contributor.authorSrolovitz, D.J.
dc.date.accessioned2014-10-16T09:25:54Z
dc.date.available2014-10-16T09:25:54Z
dc.date.issued2007-07-11
dc.identifier.citationPeng, G.W., Feng, Y.P., Bouville, M., Chi, D.Z., Huan, A.C.H., Srolovitz, D.J. (2007-07-11). First-principles simulations of Si vacancy diffusion in erbium silicide. Physical Review B - Condensed Matter and Materials Physics 76 (3) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.76.033303
dc.identifier.issn10980121
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/96650
dc.description.abstractFirst-principles calculations are performed to explore the diffusion of excess Si vacancies in rare-earth silicide Er Si2-x. Nudged elastic band calculations show that Si vacancies diffuse quickly within the Si planes via a site-exchange mechanism with neighboring Si atoms, with a barrier of 0.67 eV. The vacancy diffusion across Er planes is more difficult (the barrier height is nearly 4.4 times larger). This leads to a remarkable anisotropy in Si vacancy diffusion in these two directions. When Er Si2-x is grown heteroepitaxially on Si(001), the formation energy of a Si vacancy decreases by 22% due to an in-plane expansion of the lattice. The barrier height for vacancy diffusion within Si planes increases by 27% due to the epitaxial strain-in-plane Si vacancy diffusion is barely effected. The slower out-of-plane diffusivity, on the other hand, is enhanced by the strain but remains small. © 2007 The American Physical Society.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1103/PhysRevB.76.033303
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1103/PhysRevB.76.033303
dc.description.sourcetitlePhysical Review B - Condensed Matter and Materials Physics
dc.description.volume76
dc.description.issue3
dc.description.page-
dc.description.codenPRBMD
dc.identifier.isiut000248500800012
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