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Title: First-principles simulations of Si vacancy diffusion in erbium silicide
Authors: Peng, G.W. 
Feng, Y.P. 
Bouville, M.
Chi, D.Z.
Huan, A.C.H.
Srolovitz, D.J.
Issue Date: 11-Jul-2007
Citation: Peng, 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.
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.
Source Title: Physical Review B - Condensed Matter and Materials Physics
ISSN: 10980121
DOI: 10.1103/PhysRevB.76.033303
Appears in Collections:Staff Publications

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