Please use this identifier to cite or link to this item:
|Title:||First-principles simulations of Si vacancy diffusion in erbium silicide|
|Authors:||Peng, G.W. |
|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. https://doi.org/10.1103/PhysRevB.76.033303|
|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|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Jan 17, 2019
WEB OF SCIENCETM
checked on Jan 9, 2019
checked on Jan 11, 2019
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.