ReO3 Band Structure in the Tight-Binding Approximation

1969 ◽  
Vol 50 (12) ◽  
pp. 5232-5242 ◽  
Author(s):  
J. M. Honig ◽  
J. O. Dimmock ◽  
W. H. Kleiner
Keyword(s):  
Band Structure ◽  
Tight Binding ◽  
Tight Binding Approximation

Band structure of silicene in the tight binding approximation

2015 ◽  
Vol 121 (1) ◽  
pp. 115-121 ◽  
Author(s):  
A. V. Gert ◽  
M. O. Nestoklon ◽  
I. N. Yassievich
Keyword(s):  
Band Structure ◽  
Tight Binding ◽  
Tight Binding Approximation

scholarly journals Tight–Binding Analysis of Electronic Structure of Germanene Sheet and Nanoribbons Including Stone-Wales Defect

2021 ◽  
Author(s):  
Komeil Rahmani ◽  
Saeed Mohammadi
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
Energy Band ◽  
Dirac Point ◽  
Tight Binding ◽  
Topological Defects ◽  
Energy Band Structure ◽  
Fermi Velocity ◽  
Tight Binding Approximation ◽  
Wales Defect

Abstract In this paper, we investigate the electronic characteristics of germanene using the tight binding approximation. Germanene as the germanium-based analogue of graphene has attracted much research interest in recent years. Our analysis is focused on the pristine sheet of germanene as well as defective monolayer. The Stone-Wales defect, which is one of the most common topological defects in such structures, is considered in this work. Not only the infinite sheet of germanene but also the germanene nanoribbons in different orientations are analyzed. The obtained results show that applying the Stone–Wales defect into the germanene monolayer changes the energy band structure; the E-k curves around the Dirac point are no longer linear, a band gap is opened, and the Fermi velocity is reduced to half of that of defect-free germanene. In the case of nanoribbon structures, the armchair germanene nanoribbons with nanoribbon widths of 3p and 3p+1 reveal the semiconductor behaviour. However, armchair germanene nanoribbon with width of 3p+2 is semi-metal. After applying the Stone–Wales defect, the band gap of armchair germanene nanoribbons with widths of 3p and 3p+1 is reduced and it is increased for the width of 3p+2. Furthermore, there is no band gap in the energy band structure of zigzag germanene nanoribbon and the metallic behaviour is obvious.

Orbitals and bands at metal surfaces: photoemission from the {110} surface of tungsten

1981 ◽  
Vol 376 (1767) ◽  
pp. 565-583 ◽  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Surface State ◽  
Photon Emission ◽  
Tight Binding ◽  
Tight Binding Approximation ◽  
The Third ◽  
Surface Brillouin Zone ◽  
Orbital Character ◽  
Bulk Band

The electronic structure of the {110} surface of tungsten has been investigated by using angle-resolved photoemission. A surface state has been identified and characterized throughout the surface Brillouin zone (s. B. z.). Its dispersion is found to correlate with the projected band gap between the third and fourth bands of the tungsten bulk band structure. It is identified by comparison with Inglesfield’s calculation as having predominantly m = 1 d-orbital character. With photon energies of 21.2 and 40.8 eV, intense photoemission from the surface state is only observed after surface Umklapp, whereas, with 16.8 eV, photon emission is observed in both the first and second s. B. zs. The applicability of the tight-binding approximation to the elucidation of the electronic structure of a metal surface is examined with particular reference to this surface state. A qualitative analysis of the observed photoemission intensities is consistent with emission from a tungsten e g orbital that is hybridized with e g orbitals on neighbouring atoms.

Empirical Tight-Binding Applied to Silicon Nanoclusters

1997 ◽  
Vol 491 ◽  
Author(s):  
G. Allan ◽  
C. Delerue ◽  
M. Lannoo
Keyword(s):  
Band Structure ◽  
Nearest Neighbor ◽  
Good Description ◽  
Tight Binding ◽  
Localized States ◽  
Basis Set ◽  
Band Structure Calculation ◽  
Minimal Basis ◽  
Tight Binding Approximation ◽  
Bulk Band

ABSTRACTThe calculation of the electronic structure of silicon nanostructures is used to discuss the accuracy of results obtained by the tight-binding method. We first show that the level of refinement of the tight-binding approximation must be adapted to the calculated property. For example, an accurate description of both the valence and conduction bands which can be achieved with a 3rd-nearest neighbor approximation is necessary to calculate the variation of the gap energy with the silicon crystallite size. The sp3s* model which gives a bad description of the conduction band underestimates the confinement energy but can give good results when it is used to determine the variation of the crystallite band gap with pressure. To study Si-III (BC-8) nanocrystallites, we show that a good description of the bulk band structure can be obtained with non-orthogonal tight-binding but due to the large number of nearest neighbors one must take analytical variations of the parameter with interatomic distances. The parameters involved in these expressions can be easily fitted to the bulk band structures using the k-point symmetry without requiring the use of group theory. Finally we discuss the effect of increasing the size of the minimal-basis set and we show that it would be possible to get the values of the tight-binding parameters from a first-principles localized states band structure calculation avoiding the fit to the energy dispersion curves.

ELECTRONIC BAND STRUCTURE OF CARBON NANOTUBES WITH QUINOID STRUCTURE

2013 ◽  
Vol 27 (25) ◽  
pp. 1350179
Author(s):  
NGUYEN NGOC HIEU ◽  
NGUYEN PHAM QUYNH ANH
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Band Structure ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Electronic Energy ◽  
Electronic Band ◽  
Tight Binding Approximation ◽  
Quinoid Structure ◽  
Structure Of Carbon Nanotubes

In this paper, we fully describe the geometry of atomic structure of carbon nanotube with quinoid structure. Electronic energy band structure of carbon nanotubes with quinoid structure is studied by tight-binding approximation. In the presence of bond alternation, calculations show that only armchair (n, n) carbon nanotube (without twisting) remains metallic and zigzag (3ν - 1, -3ν + 1) CNT becomes metallic at the critical elongation. Effect of deformation on the change of band gap is also calculated and discussed.

scholarly journals Tight-binding Calculations of Band Structure and Conductance in Graphene Nano-ribbons

2009 ◽  
Vol 19 (1) ◽  
pp. 1-8 ◽  
Author(s):  
Hoang Manh Tien ◽  
Nguyen Hai Chau ◽  
Phan Thi Kim Loan
Keyword(s):  
Band Structure ◽  
Electronic Properties ◽  
Nearest Neighbor ◽  
Graphene Nanoribbons ◽  
Tight Binding ◽  
Numerical Calculations ◽  
Dimensional System ◽  
Tight Binding Approximation ◽  
One Dimensional ◽  
Edge Conditions

We suggest a general approach based on the nearest-neighbor tight-binding approximation (TB) to investigate the band structure and conductance of a quasi-one dimensional system. Numerical calculations carried out for Graphene nanoribbons (GNRs) with different widths and edge conditions (zigzag and armchair) reveal the well-known results that the electronic properties of GNRs depend strongly on the size and geometry of the sample.

scholarly journals A Review of Electronic Band Structure of Graphene and Carbon Nanotubes Using Tight Binding

2011 ◽  
Vol 2011 ◽  
pp. 1-6 ◽  
Author(s):  
Davood Fathi
Keyword(s):  
Carbon Nanotubes ◽  
Band Structure ◽  
Approximation Theory ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Single Walled Carbon Nanotubes ◽  
Electronic Band ◽  
Tight Binding Approximation ◽  
Chiral Nanotubes ◽  
Walled Carbon Nanotubes

The electronic band structure variations of single-walled carbon nanotubes (SWCNTs) using Huckle/tight binding approximation theory are studied. According to the chirality indices, the related expressions for energy dispersion variations of these elements are derived and plotted for zigzag and chiral nanotubes.

BAND STRUCTURE OF RHOMBOHEDRAL GRAPHITE

1958 ◽  
Vol 36 (3) ◽  
pp. 352-362 ◽  
Author(s):  
R. R. Haering
Keyword(s):  
Band Structure ◽  
Fermi Surface ◽  
Nearest Neighbor ◽  
Tight Binding ◽  
Rhombohedral Structure ◽  
Hexagonal Prism ◽  
Exchange Integral ◽  
Tight Binding Approximation ◽  
Out Of Plane ◽  
Bernal Stacking

The band structure of rhombohedral graphite has been investigated using the nearest-neighbor tight-binding approximation. The resulting behavior of the π-bands near the Fermi surface is more complex than in the case of the Bernal stacking. The two π-bands still touch, but the touching points no longer lie on the edges of a hexagonal prism in k-space. Instead, they lie on cylinders whose axes are the edges of the hexagonal prism. The radii of these cylinders are proportional to γ1, the nearest "out-of-plane" exchange integral. The de Haas – Van Alphen effect in the rhombohedral structure may be expected to yield useful information about the magnitude of γ1.

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