Self-consistent field tight-binding model for neutral and (multi-) charged carbon clusters

2007 ◽  
Vol 127 (8) ◽  
pp. 084111 ◽  
Author(s):  
Laurent Montagnon ◽  
Fernand Spiegelman
Keyword(s):  
Tight Binding ◽  
Carbon Clusters ◽  
Tight Binding Model ◽  
Binding Model ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Self-consistent tight binding model adapted for hydrocarbon systems

2005 ◽  
Vol 31 (8) ◽  
pp. 585-595 ◽  
Author(s):  
D. A. Areshkin ◽  
O. A. Shenderova ◽  
J. D. Schall ◽  
D. W. Brenner
Keyword(s):  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
Self Consistent

scholarly journals Influence of Internal Electric Fields on the Ground Level Emission of GaN/AlGaN Multi-Quantum Wells

2000 ◽  
Vol 5 (S1) ◽  
pp. 970-976
Author(s):  
A. Bonfiglio ◽  
M. Lomascolo ◽  
G. Traetta ◽  
R. Cingolani ◽  
A. Di Carlo ◽  
...  
Keyword(s):  
Experimental Data ◽  
Quantum Wells ◽  
Electric Fields ◽  
Tight Binding ◽  
Ground Level ◽  
Analytic Model ◽  
Tight Binding Model ◽  
Binding Model ◽  
Emission Energy ◽  
Self Consistent

The spectroscopic investigation of GaN/AlGaN quantum wells reveals that the emission energy of such structures is determined by four parameters, namely composition, well-width, strain and charge density. The experimental data obtained by varying these parameters are quantitatively explained by an analytic model based on the envelope function formalism which accounts for screening and built-in field, and by a full self-consistent tight-binding model.

Influence of Internal Electric Fields on the Ground Level Emission of GaN/AlGaN Multi-Quantum Wells

1999 ◽  
Vol 595 ◽  
Author(s):  
A. Bonfiglio ◽  
M. Lomascolo ◽  
G. Traetta ◽  
R. Cingolani ◽  
A. Di Carlo ◽  
...  
Keyword(s):  
Experimental Data ◽  
Quantum Wells ◽  
Electric Fields ◽  
Tight Binding ◽  
Ground Level ◽  
Analytic Model ◽  
Tight Binding Model ◽  
Binding Model ◽  
Emission Energy ◽  
Self Consistent

AbstractThe spectroscopic investigation of GaN/AlGaN quantum wells reveals that the emission energy of such structures is determined by four parameters, namely composition, well-width, strain and charge density. The experimental data obtained by varying these parameters are quantitatively explained by an analytic model based on the envelope function formalism which accounts for screening and built-in field, and by a full self-consistent tight-binding model.

scholarly journals Relative energetics and structural properties of zirconia using a self-consistent tight-binding model

2000 ◽  
Vol 61 (10) ◽  
pp. 6617-6630 ◽  
Author(s):  
Stefano Fabris ◽  
Anthony T. Paxton ◽  
Michael W. Finnis
Keyword(s):  
Structural Properties ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
Self Consistent

A Tight-Binding Model for Molecular Dynamics of Carbon-Hydrogen Systems

1994 ◽  
Vol 358 ◽  
Author(s):  
G. Kopidakis ◽  
C.Z. Wang ◽  
C.M. Soukoulis ◽  
K.M. Ho
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Tight Binding ◽  
Carbon Clusters ◽  
Vibrational Properties ◽  
Tight Binding Model ◽  
Binding Model ◽  
Hydrocarbon Molecules ◽  
Hydrogen Systems

ABSTRACTA model for studying carbon-hydrogen systems with molecular dynamics (MD) is developed based on an empirical tight-binding approach for the calculation of the interatomic forces. The parameters involved are obtained by fitting to the structure of methane. The transferability of the model is tested by reproducing accurately several electronic, structural, and vibrational properties of hydrocarbon molecules. Ab initio results on carbon clusters with hydrogen are compared with the results obtained with our model.

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