Tight-binding parameters for silicon-boron interactions with application to boron-defect pairs in crystalline silicon

1996 ◽  
Vol 73 (1) ◽  
pp. 71-84 ◽  
Author(s):  
Paul B. Rasband ◽  
Andrew P. Horsfield ◽  
Paulette Clancy
Keyword(s):  
Crystalline Silicon ◽  
Tight Binding ◽  
Binding Parameters

scholarly journals Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

1995 ◽  
Vol 396 ◽  
Author(s):  
M. tang ◽  
L. colombo ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defects ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Diffusion Path ◽  
Binding Energies ◽  
Defect Clusters ◽  
Dynamics Simulations

AbstractTight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.

scholarly journals Measurement of graphite tight-binding parameters using high-field magnetoreflectance

2011 ◽  
Vol 84 (15) ◽  
Author(s):  
L.-C. Tung ◽  
P. Cadden-Zimansky ◽  
J. Qi ◽  
Z. Jiang ◽  
D. Smirnov
Keyword(s):  
High Field ◽  
Tight Binding ◽  
Binding Parameters

Luminescent Amorphous Silicon Layers

1997 ◽  
Vol 486 ◽  
Author(s):  
G. Allan ◽  
C. Delerue ◽  
M. Lannoo
Keyword(s):  
Electronic Structure ◽  
Amorphous Silicon ◽  
Radiative Recombination ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Blue Shift ◽  
Localized States ◽  
Structure Model ◽  
Radiative Recombination Rate ◽  
Tight Binding Approximation

AbstractThe electronic structure of amorphous silicon layers has been calculated within the empirical tight binding approximation using the Wooten-Winer-Weaire atomic structure model. We predict an important blue shift due to the confinement for layer thickness below 3 nm and we compare with crystalline silicon layers. The radiative recombination rate is enhanced by the disorder and the confinement but remains quite small. The comparison of our results with experimental results shows that the density of defects and localized states in the studied samples must be quite small.

scholarly journals Transferable tight-binding parameters: An application to Ni and Ni-Al alloys

1994 ◽  
Vol 49 (16) ◽  
pp. 10918-10925 ◽  
Author(s):  
Marcel H. F. Sluiter ◽  
Prabhakar P. Singh
Keyword(s):  
Tight Binding ◽  
Al Alloys ◽  
Binding Parameters

scholarly journals Environment-Dependent Tight-Binding Potential Model

1997 ◽  
Vol 491 ◽  
Author(s):  
C. Z. Wang ◽  
B. C. Pan ◽  
M. S. Tang ◽  
H. Haas ◽  
M. Sígalas ◽  
...  
Keyword(s):  
Potential Model ◽  
Tight Binding ◽  
Binding Potential ◽  
Tight Binding Model ◽  
Binding Parameters ◽  
Binding Model ◽  
Structures And Properties ◽  
Metallic Systems

ABSTRACTWe have developed a tight-binding model which goes beyond the traditional two-center approximation and allows the tight-binding parameters to scale according to the bonding environment. Our studies show that this environment-dependent tight-binding model improves remarkably the accuracy and transferability of the potential to describe the structures and properties of higher coordinated metallic systems in addition to those of low coordinated covalent systems.

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