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Article: First-principles simulations of Si vacancy diffusion in erbium silicide
Title | First-principles simulations of Si vacancy diffusion in erbium silicide |
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Authors | |
Issue Date | 2007 |
Citation | Physical Review B - Condensed Matter and Materials Physics, 2007, v. 76, n. 3, article no. 033303 How to Cite? |
Abstract | First-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. |
Persistent Identifier | http://hdl.handle.net/10722/303307 |
ISSN | 2014 Impact Factor: 3.736 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Peng, G. W. | - |
dc.contributor.author | Feng, Y. P. | - |
dc.contributor.author | Bouville, M. | - |
dc.contributor.author | Chi, D. Z. | - |
dc.contributor.author | Huan, A. C.H. | - |
dc.contributor.author | Srolovitz, D. J. | - |
dc.date.accessioned | 2021-09-15T08:25:02Z | - |
dc.date.available | 2021-09-15T08:25:02Z | - |
dc.date.issued | 2007 | - |
dc.identifier.citation | Physical Review B - Condensed Matter and Materials Physics, 2007, v. 76, n. 3, article no. 033303 | - |
dc.identifier.issn | 1098-0121 | - |
dc.identifier.uri | http://hdl.handle.net/10722/303307 | - |
dc.description.abstract | First-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.language | eng | - |
dc.relation.ispartof | Physical Review B - Condensed Matter and Materials Physics | - |
dc.title | First-principles simulations of Si vacancy diffusion in erbium silicide | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1103/PhysRevB.76.033303 | - |
dc.identifier.scopus | eid_2-s2.0-34447338045 | - |
dc.identifier.volume | 76 | - |
dc.identifier.issue | 3 | - |
dc.identifier.spage | article no. 033303 | - |
dc.identifier.epage | article no. 033303 | - |
dc.identifier.eissn | 1550-235X | - |
dc.identifier.isi | WOS:000248500800012 | - |