Calculations of electronic structure and density of states in the wurtzite structure of Zn1−x Mg x O alloys using sp3 semi-empirical tight-binding model

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.

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

Australian Journal of Physics ◽

10.1071/ph930601 ◽

1993 ◽

Vol 46 (5) ◽

pp. 601 ◽

Cited By ~ 10

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.

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Electronic structure of smoothly deformed crystals: Cauchy-born rule for the nonlinear tight-binding model

Communications on Pure and Applied Mathematics ◽

10.1002/cpa.20330 ◽

2010 ◽

Vol 63 (11) ◽

pp. 1432-1468 ◽

Cited By ~ 12

Author(s):

Weinan E ◽

Jianfeng Lu

Keyword(s):

Electronic Structure ◽

Tight Binding ◽

Tight Binding Model ◽

Born Rule ◽

Binding Model

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

International Journal of Modern Physics B ◽

10.1142/s0217979297001222 ◽

1997 ◽

Vol 11 (20) ◽

pp. 2405-2423 ◽

Cited By ~ 31

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.

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