scholarly journals Transferability of self-energy correction in tight-binding basis constructed from first principles

2020 ◽  
Vol 153 (14) ◽  
pp. 144103
Author(s):  
Manoar Hossain ◽  
Joydeep Bhattacharjee
Keyword(s):  
First Principles ◽  
Tight Binding ◽  
Energy Correction ◽  
Self Energy

scholarly journals Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes

2017 ◽  
Vol 2017 ◽  
pp. 1-7 ◽  
Author(s):  
Lili Liu ◽  
Shimou Chen
Keyword(s):  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Singlet State ◽  
Tight Binding ◽  
Finite Size ◽  
Electronic States ◽  
Closed Shell ◽  
Graphene Flakes ◽  
Self Consistent

The geometries and electronic properties of divacancies with two kinds of structures were investigated by the first-principles (U) B3LYP/STO-3G and self-consistent-charge density-functional tight-binding (SCC-DFTB) method. Different from the reported understanding of these properties of divacancy in graphene and carbon nanotubes, it was found that the ground state of the divacancy with 585 configurations is closed shell singlet state and much more stable than the 555777 configurations in the smaller graphene flakes, which is preferred to triplet state. But when the sizes of the graphene become larger, the 555777 defects will be more stable. In addition, the spin density properties of the both configurations are studied in this paper.

Optimized atomic-like orbitals for first-principles tight-binding molecular dynamics

2007 ◽  
Vol 39 (4) ◽  
pp. 759-766 ◽  
Author(s):  
M.A. Basanta ◽  
Y.J. Dappe ◽  
P. Jelínek ◽  
J. Ortega
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Tight Binding
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