Tight binding model of conformational disorder effects on the optical absorption spectrum of polythiophenes

2016 ◽  
Vol 18 (18) ◽  
pp. 12521-12533 ◽  
Author(s):  
Joel H. Bombile ◽  
Michael J. Janik ◽  
Scott T. Milner
Keyword(s):  
Absorption Spectrum ◽  
Optical Absorption ◽  
Optical Absorption Spectrum ◽  
Tight Binding ◽  
Cost Effective ◽  
Tight Binding Model ◽  
Binding Model ◽  
Conformational Disorder ◽  
Disorder Effects ◽  
Conduction Bands

A cost effective model that effectively reproduces the effect of dihedral rotations on the valence and conduction bands of polythiophenes.

Magneto-optical properties of ABC-stacked trilayer graphene

2015 ◽  
Vol 17 (24) ◽  
pp. 15921-15927 ◽  
Author(s):  
Yi-Ping Lin ◽  
Chiun-Yan Lin ◽  
Yen-Hung Ho ◽  
Thi-Nga Do ◽  
Ming-Fa Lin
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Optical Absorption Spectra ◽  
Binding Model ◽  
Trilayer Graphene

The generalized tight-binding model is developed to investigate the magneto-optical absorption spectra of ABC-stacked trilayer graphene.

A Tight Binding Model for The Electronic Structure of FCC and SC C60

1992 ◽  
Vol 06 (23n24) ◽  
pp. 3959-3963
Author(s):  
Nacir Tit ◽  
Vijay Kumar
Keyword(s):  
Lattice Constant ◽  
Tight Binding ◽  
Text Structure ◽  
Tight Binding Model ◽  
Energy Bands ◽  
Pairing Mechanism ◽  
Binding Model ◽  
Conduction Bands ◽  
Mechanism Of Superconductivity ◽  
Good Agreement

Ab-initio calculations1 for K3C60 indicate that the general features of the energy bands within LDA remain nearly unchanged as compared to C60. In the electronphonon pairing mechanism of superconductivity in these materials, the variation in Tc has been attributed to changes in the lattice constant2 which affects N(EF). We have therefore fitted the valence and conduction bands of the fcc C60, obtained by Troullier and Martins3 from an LDA plane wave basis calculations, with a tight binding model and studied the energy bands as a function of the lattice constant. As the overlap between orbitals on neighbouring balls is small, the band width is found to decrease by about 30% in going from K3C60 to Rb2CsC60. The density of states, thus, obtained is used to estimate variation in Tc from McMillan’s formula. These results are in good agreement with experimental data. Calculations of the energy bands are also presented for the low temperature [Formula: see text] structure.

scholarly journals Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model

AIP Advances ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 015127
Author(s):  
Qiuyuan Chen ◽  
Jiawei Chang ◽  
Lin Ma ◽  
Chenghan Li ◽  
Liangfei Duan ◽  
...  
Keyword(s):  
Tight Binding ◽  
Optoelectronic Properties ◽  
Tight Binding Model ◽  
Binding Model ◽  
One Dimensional

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

2021 ◽  
Vol 154 (16) ◽  
pp. 164115
Author(s):  
Rebecca K. Lindsey ◽  
Sorin Bastea ◽  
Nir Goldman ◽  
Laurence E. Fried
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model

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
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