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Kinetic Monte Carlo Ox. Modeling<br />
Simulation Algorithm for oxidation of Si:Ge:<br />
– Si lattice with O added between Si atoms<br />
– Addition of O atoms and hopping of Ge positions<br />
by KMC*<br />
– First-principles calculation of simplified energy<br />
expression as function of bonds:<br />
E<br />
[ ]<br />
eV<br />
=<br />
− 2.<br />
71<br />
− 7.<br />
07<br />
SiSi<br />
GeOGe<br />
GeGe<br />
SiOSi<br />
Windl et al., J. Comput. Theor. Nanosci.<br />
Computational Materials Science and Engineering<br />
n<br />
n<br />
− 2.<br />
23<br />
n<br />
− 8.<br />
94<br />
n<br />
− 2.<br />
47<br />
n<br />
−8.<br />
05<br />
SiGe<br />
n<br />
SiOGe<br />
*Hopping rate Ge: McVay, PRB 9 (74); ox rate SiGe: Paine, JAP 70 (91).