A Tight Binding Model for the Density of States of Graphite-like Structures, Calculated using Green's Functions

1993 ◽  
Vol 46 (5) ◽  
pp. 601 ◽  
Author(s):  
BA McKinnon ◽  
TC Choy
Keyword(s):  
Electronic Structure ◽  
Carbon Fibre ◽  
Density Of States ◽  
Tight Binding ◽  
Analytic Solutions ◽  
Elliptic Integrals ◽  
Experimental Measurements ◽  
Tight Binding Model ◽  
Binding Model ◽  
Densities Of States

The electronic structure of graphite-like materials is investigated within the framework of the tight binding model. The densities of states of simple hexagonal and Bernal graphite are calculated, induding two layer (2D) and bulk (3D) cases. The calculation employs Green's function techniques, resulting in essentially analytic solutions in terms of elliptic integrals. The Bernal density of states is found to agree qualitatively with experimental measurements and the extension of our studies to surface effects and carbon fibre structures is also discussed.

Effects of Molecular Orientational Disorder on the Electronic Structure of K3C60: With the Inclusion of the Tangentially Directed C σ-Orbital

1998 ◽  
Vol 12 (32) ◽  
pp. 3521-3528
Author(s):  
Jing Lu ◽  
Xiangeng Zhao ◽  
Xinwei Zhang ◽  
Liyuan Zhang
Keyword(s):  
Electronic Structure ◽  
Fermi Level ◽  
Conduction Band ◽  
Density Of States ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Orientational Disorder ◽  
Binding Model ◽  
Distance Dependence ◽  
Orbital Approximation

Effects of molecular orientational disorder on the electronic structure of K3C60 are studied using a tight-binding model in which both the 2s and 2p orbitals of C atoms are taken into account. Nearly free of the cut-off distance of the interculster interaction and the form of the distance dependence of the hopping parameters, the orientational disorder always smears out the structure in the conduction-band density of states (DOS), while the value of the DOS at the Fermi level (N(E F )) changes slightly upon disordering. These results are in excellent agreement with the earlier ones based on the single molecular orbital approximation.

Tight-Binding Model for DNA Double Chains: Metal–Insulator Transition Due to the Formation of a Double Strand of DNA

1997 ◽  
Vol 11 (20) ◽  
pp. 2405-2423 ◽  
Author(s):  
Kazumoto Iguchi
Keyword(s):  
Electronic Structure ◽  
Finite Temperature ◽  
Deoxyribonucleic Acid ◽  
Recent Observation ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Metal Insulator Transition ◽  
Binding Model ◽  
Metal Insulator ◽  
System A

A tight-binding model is formulated for the calculation of the electronic structure of a double strand of deoxyribonucleic acid (DNA). The theory is applied to DNA with a particular structure such as the ladder and decorated ladder structures. It is found that there is a novel type of metal–insulator transitions due to the hopping anisotropy of the system. A metal-semimetal-semiconductor transition is found in the former and an effective semiconductor-metal transition at finite temperature in the latter, as the effect of base paring between two strands of DNA is increased. The latter mechanism may be responsible for explaining the Meade and Kayyem's recent observation.

Tight-binding model and electronic structure of tetrahedral zirconium silicate

2001 ◽  
Vol 90 (9) ◽  
pp. 4570-4577 ◽  
Author(s):  
John R. Jameson ◽  
Walter Harrison ◽  
P. B. Griffin
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
Zirconium Silicate
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