Stacking Fault Energies in TiCx

1996 ◽  
Vol 458 ◽  
Author(s):  
R. M. Harris ◽  
P. D. Bristowe
Keyword(s):  
Tight Binding ◽  
Stacking Faults ◽  
Stacking Fault ◽  
Tight Binding Model ◽  
Binding Model ◽  
Preliminary Results ◽  
Surface Energies ◽  
Dislocation Dissociation ◽  
Stable Stacking Faults ◽  
Stacking Fault Energies

ABSTRACTWe have used a Tight Binding model to calculate the surface energies of various (111) stacking faults in TiC1.0 and TiC0.5. Based upon our preliminary results we have identified the stable stacking faults and have examined possible dislocation dissociation reactions.

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

TIGHT-BINDING MODEL FOR THE QUANTUM LADDER IN A MAGNETIC FIELD

1996 ◽  
Vol 10 (28) ◽  
pp. 3827-3856 ◽  
Author(s):  
KAZUMOTO IGUCHI
Keyword(s):  
Magnetic Field ◽  
Magnetic Flux ◽  
Ground State Energy ◽  
Ground State ◽  
State Energy ◽  
Tight Binding ◽  
Critical Value ◽  
Tight Binding Model ◽  
Binding Model ◽  
First Case

A tight-binding model is formulated for the calculation of the electronic structure and the ground state energy of the quantum ladder under a magnetic field, where the magnetic flux at the nth plaquette is given by ϕn. First, the theory is applied to obtain the electronic spectra of the quantum ladder models with particular magnetic fluxes such as uniform magnetic fluxes, ϕn=0 and 1/2, and the staggered magnetic flux, ϕn= (−1)n+1ϕ0. From these, it is found that as the effect of electron hopping between two chains—the anisotropy parameter r=ty/tx—is increased, there are a metal-semimetal transition at r=0 and a semimetal–semiconductor transition at r=2 in the first case, and metal-semiconductor transitions at r=0 in the second and third cases. These transitions are thought of as a new category of metal-insulator transition due to the hopping anisotropy of the system. Second, using the spectrum, the ground state energy is calculated in terms of the parameter r. It is found that the ground state energy in the first case diverges as r becomes arbitrarily large, while that in the second and third cases can have the single or double well structure with respect to r, where the system is stable at some critical value of r=rc and the transition between the single and double well structures is associated with whether tx is less than a critical value of txc. The latter cases are very reminiscent of physics in polyacetylene studied by Su, Schrieffer and Heeger.

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