scholarly journals The Green’s function for the Hückel (tight binding) model

2017 ◽  
Vol 58 (3) ◽  
pp. 033505 ◽  
Author(s):  
Ramis Movassagh ◽  
Gilbert Strang ◽  
Yuta Tsuji ◽  
Roald Hoffmann
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model

scholarly journals Electron Transport in Carbon Nanotubes with Adsorbed Chromium Impurities

Materials ◽  
2019 ◽  
Vol 12 (3) ◽  
pp. 524 ◽  
Author(s):  
Stanislav Repetsky ◽  
Iryna Vyshyvana ◽  
Yasuhiro Nakazawa ◽  
Sergei Kruchinin ◽  
Stefano Bellucci
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Cluster Size ◽  
Density Functional ◽  
Tight Binding ◽  
Electrical Current ◽  
Magnetic Impurities ◽  
Binding Model ◽  
Strong Electron ◽  
Electron Phonon Coupling

We employ Green’s function method for describing multiband models with magnetic impurities and apply the formalism to the problem of chromium impurities adsorbed onto a carbon nanotube. Density functional theory is used to determine the bandstructure, which is then fit to a tight-binding model to allow for the subsequent Green’s function description. Electron–electron interactions, electron–phonon coupling, and disorder scattering are all taken into account (perturbatively) with a theory that involves a cluster extension of the coherent potential approximation. We show how increasing the cluster size produces more accurate results and how the final calculations converge as a function of the cluster size. We examine the spin-polarized electrical current on the nanotube generated by the magnetic impurities adsorbed onto the nanotube surface. The spin polarization increases with both increasing concentration of chromium impurities and with increasing magnetic field. Its origin arises from the strong electron correlations generated by the Cr impurities.

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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