Abstract This chapter presents the unique atomic structure and properties of carbon nanotube (CNT). The electronic band structure of carbon nanotube along with their small size and low dimension are responsible for their unique electrical, mechanical, and thermal properties. This chapter summarizes the electronic band structure of one-dimensional CNTs, various transport properties, and their re...

A wavelet expansion is applied for solving Schrödinger equation in order to compute band structure of an electronic crystal. In this paper we have used this method for finding band structure of one dimensional arbitrary potential. As discussed here, this algorithm could be easily applied to twoor three-dimensional arbitrary potentials. This paper is emphasizing on revealing the mathematical asp...

potassium alanate is one of the goal candidates for hydrogen storage during past decades. in this report, initially the density functional theory was applied to simulate the electronic and structural characteristic of the experimentally known kalh4 complex hydride. the relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...

Abstract: In this study, using density functional theory and the SIESTA computationalcode, we investigate the electronic and optical properties of the armchair graphenenanoribbons and the armchair boron nitride nanoribbons of width 25 in the presence of atransverse external electric field. We have observed that in the absence of the electricfield, these structures are se...

Band dispersions and Fermi surfaces of the three-dimensional Mott-Hubbard system SrVO3 are directly observed by angle-resolved photoemission spectroscopy. An observed spectral weight distribution near the Fermi level (E(F)) shows cylindrical Fermi surfaces as predicted by band-structure calculations. By comparing the experimental results with calculated surface electronic structures, we conclud...

Planar carbon-based electronic devices, including metal/semiconductor junctions, transistors and interconnects, can now be formed from patterned sheets of graphene. Most simulations of charge transport within graphene-based electronic devices assume an energy band structure based on a nearest-neighbour tight binding analysis. In this paper, the energy band structure and conductance of graphene ...

Using the unique features of the electronic band structure of GaN(x)As(1-x) alloys, we have designed, fabricated and tested a multiband photovoltaic device. The device demonstrates an optical activity of three energy bands that absorb, and convert into electrical current, the crucial part of the solar spectrum. The performance of the device and measurements of electroluminescence, quantum effic...

We present calculations for the temperature-dependent electronic structure of bulk ferromagnetic EuO based on a parametrization of the d-f model Hamiltonian using results of first-principles TB-LMTO band structure calculations. The presented method avoids the problem of double-counting of relevant interactions and takes into account the symmetry of the atomic orbitals. It enables us to determin...

A theoretical study of various models which are commonly used for the analysis of angle-resolved photoemission is reported. For the example of the Pd(111) surface we discuss the quality and justification of these models. %e have calculated the @~I-resolved surface and bulk densities of states and the band structure of occupied and unoccupied states. FurtheHIlore, we have calculated photoemissio...