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

ChemInform Abstract: Single Crystal Growth, Transport, and Electronic Band Structure of YCoGa5.

ChemInform ◽  
2013 ◽  
Vol 44 (44) ◽  
pp. no-no
Author(s):  
Xiangde Zhu ◽  
Wenjian Lu ◽  
Wei Ning ◽  
Zhe Qu ◽  
Li Li ◽  
...  
Keyword(s):  
Crystal Growth ◽  
Band Structure ◽  
Single Crystal ◽  
Electronic Band Structure ◽  
Single Crystal Growth ◽  
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.

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.

Crystal Growth, Structure, and Electronic Band Structure of α-4T Polymorphs

1998 ◽  
Vol 10 (5) ◽  
pp. 379-382 ◽  
Author(s):  
Theo Siegrist ◽  
Christian Kloc ◽  
Robert A. Laudise ◽  
Howard E. Katz ◽  
Robert C. Haddon
Keyword(s):  
Crystal Growth ◽  
Band Structure ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Growth Structure

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)

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.

Sign in / Sign up

Export Citation Format

Share Document