Effect of boron impurity in a carbon nanotube superlattice

2017 ◽  
Vol 31 (14) ◽  
pp. 1750106
Author(s):  
Zahra Karimi Ghobadi ◽  
Aliasghar Shokri ◽  
Sonia Zarei
Keyword(s):  
Carbon Nanotube ◽  
Band Structure ◽  
Boron Atom ◽  
Density Of States ◽  
Nearest Neighbor ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Topological Defects ◽  
Electronic Band ◽  
Neighbor Approximation

In this work, the influence of boron atom impurity is investigated on the electronic properties of a single-wall carbon nanotube superlattice which is connected by pentagon–heptagon topological defects along the circumference of the heterojunction of these superlattices. Our calculation is based on tight-binding [Formula: see text]-electron method in nearest-neighbor approximation. The density of states (DOS) and electronic band structure in presence of boron impurity has been calculated. Results show that when boron atom impurity and nanotube atomic layers have increased, electronic band structure and the DOS have significant changes around the Fermi level.

Electronic band structure of silver low-index surfaces: a tight-binding study

2020 ◽  
Vol 98 (5) ◽  
pp. 488-496
Author(s):  
H.J. Herrera-Suárez ◽  
A. Rubio-Ponce ◽  
D. Olguín
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Local Density ◽  
Tight Binding ◽  
Theoretical Data ◽  
Binding Study ◽  
Local Density Of States ◽  
Electronic Band ◽  
Tight Binding Method

We studied the electronic band structure and corresponding local density of states of low-index fcc Ag surfaces (100), (110), and (111) by using the empirical tight-binding method in the framework of the Surface Green’s Function Matching formalism. The energy values for different surface and resonance states are reported and a comparison with the available experimental and theoretical data is also done.

ELECTRONIC BAND STRUCTURE OF STEPPED Si(100) SURFACES

2001 ◽  
Vol 08 (01n02) ◽  
pp. 61-66 ◽  
Author(s):  
SAED A. SALMAN ◽  
ŞENAY KATIRCIOĞLU ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Band Structure ◽  
Double Layer ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Single Layer ◽  
Electronic Band ◽  
Stepped Surfaces

We have investigated the electronic band structure of five different stepped Si(100) surfaces by the empirical tight binding (ETB) method. It has been found that the interaction states have approximately the same energy values for the stepped surfaces with a similar dimer bond nature on the terraces. The single layer stepped models show different density-of-states features than the double layer stepped models.

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.

Crystal growth and calculation of the electronic band structure and density of states of Li3Cs2B5O10

CrystEngComm ◽  
2014 ◽  
Vol 16 (10) ◽  
pp. 1978 ◽  
Author(s):  
Yun Yang ◽  
Xin Su ◽  
Shilie Pan ◽  
Min Zhang ◽  
Ying Wang ◽  
...  
Keyword(s):  
Crystal Growth ◽  
Band Structure ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Electronic Band

scholarly journals An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
M. I. Naher ◽  
S. H. Naqib
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Fermi Level ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Optical Parameters ◽  
Electronic Density ◽  
Electronic Band ◽  
Wide Range ◽  
Weyl Semimetals

AbstractIn recent days, study of topological Weyl semimetals have become an active branch of physics and materials science because they led to realization of the Weyl fermions and exhibited protected Fermi arc surface states. Therefore, topological Weyl semimetals TaX (X = P, As) are important electronic systems to investigate both from the point of view of fundamental physics and potential applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive study of elastic constants and moduli shows that both TaP and TaAs possesses low to medium level of elastic anisotropy (depending on the measure), reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature and melting temperature. The minimum thermal conductivities and anisotropies of TaX (X = P, As) are calculated. Bond population analysis supports the bonding nature as predicted by the elastic parameters. The bulk electronic band structure calculations reveal clear semi-metallic features with quasi-linear energy dispersions in certain sections of the Brillouin zone near the Fermi level. A pseudogap in the electronic energy density of states at the Fermi level separating the bonding and the antibonding states indicates significant electronic stability of tetragonal TaX (X = P, As).The reflectivity spectra show almost non-selective behavior over a wide range of photon energy encompassing visible to mid-ultraviolet regions. High reflectivity over wide spectral range makes TaX suitable as reflecting coating. TaX (X = P, As) are very efficient absorber of ultraviolet radiation. Both the compounds are moderately optically anisotropic owing to the anisotropic nature of the electronic band structure. The refractive indices are very high in the infrared to visible range. All the energy dependent optical parameters show metallic features and are in complete accord with the underlying bulk electronic density of states calculations.

ADSORPTION OF HYDROGEN AND OXYGEN ON SINGLE AND DOUBLE LAYER STEPPED SI(100) SURFACES

2001 ◽  
Vol 15 (16) ◽  
pp. 2261-2274
Author(s):  
SAED A. SALMAN ◽  
ŞENAY KATIRCIOĞLU ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Band Structure ◽  
Double Layer ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Electronic Band ◽  
Adsorption Sites ◽  
Initial Stage ◽  
Adsorption Of Hydrogen ◽  
Oxygen Atoms

We have investigated the electronic band structure of hydrogen and oxygen adsorbed single and double layer stepped Si(100) surfaces by Empirical Tight Binding (ETB) method. The total electronic energies of the H,O-SA, DA, DB type stepped Si(100) systems are calculated with limited number of hydrogen and oxygen atoms separately to find out the most probable adsorption sites of the adatoms in the initial stage of hydrogenation and oxidation.

scholarly journals Emergence of Superconductivity in LaOFeAs: Electronic Structure and Lattice Dynamics

2010 ◽  
Vol 3 (1) ◽  
pp. 1 ◽  
Author(s):  
M. Aftabuzzaman ◽  
A.K.M. A. Islam ◽  
S. H. Naqib
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Elastic Constants ◽  
Phonon Dispersion ◽  
Electronic Band Structure ◽  
Parent Compound ◽  
Electronic Density ◽  
Electronic Band ◽  
High Tc ◽  
Carrier Doping

In view of continuing interest in the parent compound of the recently discovered superconducting iron-oxypnictide (LaO1-xFxFeAs) we present fresh results and analyses of ab-initio calculations of the electronic band structure, lattice dynamical properties, and elastic constants assuming it to be insulating as well as metallic. The total and partial electronic density of states (EDOS) of the undoped LaOFeAs in both states are extracted from the electronic band structure. The phonon dispersion and the phonon density of states (PDOS) are also studied. Possible implications of the band structure, EDOS, and PDOS of LaOFeAs on the eventual appearance of high-Tc superconductivity upon carrier doping are discussed. Our findings reveal that phonons are unlikely to mediate Cooper pairing in RE-OFeAs. In addition, the values of various independent elastic constants of the compound assuming both insulating and metallic states are estimated and discussed. Keywords: LaOFeAs; Electronic band structure; Phonon spectrum; Elastic constants; Superconductor.© 2011 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.doi:10.3329/jsr.v3i1.6211                J. Sci. Res. 3 (1), 1-11 (2011)

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