scholarly journals Tight-binding parametrization of first-principles electronic dispersion in orientationally disorderedA3C60

1994 ◽  
Vol 50 (8) ◽  
pp. 5689-5692 ◽  
Author(s):  
S. C. Erwin ◽  
E. L. Mele
Keyword(s):  
First Principles ◽  
Tight Binding ◽  
Electronic Dispersion

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

scholarly journals Connectivity dependence of Fano resonances in single molecules

2017 ◽  
Vol 19 (9) ◽  
pp. 6416-6421 ◽  
Author(s):  
Ali K. Ismael ◽  
Iain Grace ◽  
Colin J. Lambert
Keyword(s):  
First Principles ◽  
Quantum Interference ◽  
Single Molecules ◽  
Tight Binding ◽  
Fano Resonances ◽  
Binding Models

Using a first principles approach combined with analysis of heuristic tight-binding models, we examine the connectivity dependence of two forms of quantum interference in single molecules.

Preparation, Structure, And Electronic Properties Of Amorphous Gaas By Tight-Binding Molecular Dynamics

1993 ◽  
Vol 321 ◽  
Author(s):  
C. Molteni ◽  
L. Colombo ◽  
L. Miglio
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Large Scale ◽  
Tight Binding ◽  
Computer Experiment ◽  
Dynamics Simulation ◽  
First Principles Calculations ◽  
Amorphous Network ◽  
Large Scale Simulations

ABSTRACTWe investigate the short-range structural properties of a-GaAs as obtained in a computer experiment based on a tight-binding molecular dynamics simulation. The amorphous configuration is obtained by quenching a liquid sample well equilibrated at T=1600 K. A detailed characterization of the topology and defect distribution of the amorphous network is presented and discussed. The electronic structure of our sample is calculated as well. Finally, we discuss the reliability and transferability of the present computational scheme for large-scale simulations of compound semiconductor materials by comparing our results to first-principles calculations.

Electronic Structure of Fullerene Tubules

1992 ◽  
Vol 247 ◽  
Author(s):  
J. W. Mintmire ◽  
D. H. Robertson ◽  
B. I. Dunlap ◽  
R. C. Mowrey ◽  
D. W. Brenner ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Tight Binding ◽  
Small Diameter ◽  
High Symmetry ◽  
Binding Model ◽  
High Carrier ◽  
Reasonable Description ◽  
Gaussian Orbital

ABSTRACTRecent reports suggest that graphitic tubules with diameters on the order of fullerene diameters have been synthesized. Such small-diameter tubules should have electronic properties related to those of two-dimensional graphite. We demonstrate by comparison with results from a first-principles, self-consistent, all-electron Gaussian-orbital based local-density functional approach that an all-valence tight-binding model can be expected to give a reasonable description of the electronic states of these tubules. In analyzing both high-symmetry tubules and lower-symmetry chiral tubules, we see that a relatively high carrier density could be expected for many of these structures.

scholarly journals First Principles Study of Electronic Structure and Magnetic Properties of TMH (TM = Cr, Mn, Fe, Co)

2013 ◽  
Vol 2013 ◽  
pp. 1-10 ◽  
Author(s):  
S. Kanagaprabha ◽  
R. Rajeswarapalanichamy ◽  
K. Iyakutti
Keyword(s):  
Phase Transition ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Local Density ◽  
Hexagonal Phase ◽  
Structural Phase ◽  
Tight Binding ◽  
Transition Metal Hydrides ◽  
Lmto Method

First principles calculations are performed using a tight-binding linear muffin-tin orbital (TB-LMTO) method with local density approximation (LDA) and atomic sphere approximation (ASA) to understand the electronic properties of transition metal hydrides (TMH) (TM = Cr, Mn, Fe, Co). The structural property, electronic structure, and magnetic properties are investigated. A pressure induced structural phase transition from cubic to hexagonal phase is predicted at the pressures of 50 GPa for CrH and 23 GPa for CoH. Also, magnetic phase transition is observed in FeH and CoH at the pressures of 10 GPa and 180 GPa, respectively.

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