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SSL Seminar Series 2001 No. 2
Title: DFT Calculations on Oxygenated Diamond Surface and Si1-xGex/Si
Thin Films
Speaker: Ms. Wang Huiqiong
Date: 19th January 2001, Friday
Time: 5:00-6:00pm
Venue: Physics Resource Room S13, 02-16
Abstract
Ab initio pseudopotential method, based on Density Functional Theory(DFT),
was used to investigate two models of oxygenated-diamond (100) surface
and to study dislocation formation at crystal surface ledges in Si1-xGex
/ Si(100) heteroepitaxial thin film. The motivation for the two studies
both rose from experiments. RHEED and LEED experiments showed well-ordered
(1x1) surface structure on oxygenated-diamond (100) surface and DFT
calculation was performed to determine the favorable (1x1) surface
model from the total-energy point of view; Controlled annealing experiments
followed by TEM revealed three types of dislocations and DFT calculation
was performed to determine the critical stress needed to generate
the dislocations from quantum-mechanical point of view. These two
systems serve as examples to link a bridge between theoretical calculation
and experimental performance. |
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