scholarly journals Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique

2017 ◽  
Vol 147 (5) ◽  
pp. 054701 ◽  
Author(s):  
N. Salles ◽  
N. Richard ◽  
N. Mousseau ◽  
A. Hemeryck
Keyword(s):  
Density Functional Theory ◽  
Diffusion Process ◽  
Density Functional ◽  
Relaxation Technique ◽  
Silicon Oxidation ◽  
Functional Theory

Theoretical Aspects on the Formation of the Tri-Interstitial Nitrogen Defect in Silicon

2007 ◽  
Vol 131-133 ◽  
pp. 265-270
Author(s):  
N. Fujita ◽  
R. Jones ◽  
T.A.G. Eberlein ◽  
Sven Öberg ◽  
Patrick R. Briddon
Keyword(s):  
Density Functional Theory ◽  
Diffusion Process ◽  
Structural Properties ◽  
Density Functional ◽  
Nitrogen Concentration ◽  
Functional Theory ◽  
Step Process ◽  
Different Depths ◽  
Interstitial Nitrogen ◽  
Diffusion Profiles

In this paper we investigate the formation of interstitial nitrogen trimers N3 which have been suggested as a fast-diffusing species in silicon recently. Out-diffusion profiles of nitro- gen show the involvement of at least two independent nitrogen related defects in the diffusion process depending on the nitrogen concentration at different depths of the sample. When the nitrogen concentration is small it is proposed that nitrogen trimers are formed in a two step process. We present the structural properties of such a defect using density functional theory and examine the energetics of the two proposed reactions leading to the formation of N3.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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