Search results for "Tight binding"

Tight-Binding study of the electronic and magnetic properties of an L1_0 ordered FeCu alloy

1997

We have calculated the electronic structure of the tetragonal L1$_0$ ordered FeCu by solving self-consistently a tight-binding Hamiltonian for s, p and d electrons. We have found by total energy calculation that this structure is ferromagnetic. In addition, we have determined that the equilibrium ratio between the interlayer and the intralayer lattice parameters is 0.947.

Tight-Binding Simulations of Nanowires

2015

Mixed finite element-tight-binding electromechanical analysis of carbon nanotubes

2004

Electrical transport properties of carbon nanotubes can be dramatically changed by mechanical deformations that alter tube shape and the corresponding positions of the atoms comprising the tube wall. In principle, detailed atomic/electronic calculations can provide both the deformed configuration and the resulting electrical transport behavior of the tube. Here we simplify the process by refining a previously-developed nonlinear structural mechanics finite-element-based procedure for modeling mechanical behavior of carbon nanotubes to account explicitly for tube chirality. A quadrilateral element overlay procedure provides an isotropic finite element model of hexagonal cells within a graphe…

A tight-binding potential for the simulation of solid and liquid iodine

2003

In this work, we suggest an interatomic potential for iodine applicable to the simulation of the condensed phases of the halogen within the temperature and density range accessible to experiments. The potential includes an attractive term that is partitioned into directional chemical bonding with a many-particle character and a pairwise interaction. Despite its simplicity, the potential reproduces the crystal structure of solid iodine, the presence of atomic phases with increasing pressure, and the metallic or insulating character of the solid phases. Finally, we present preliminary simulation results for fluid iodine.

Simulation of the electromechanical behavior of multiwall carbon nanotubes.

2009

The enormous potential of carbon nanotubes (CNTs) as primary components in electronic devices and NEMS necessitates the understanding and predicting of the effects of mechanical deformation on electron transport in CNTs. In principle, detailed atomic/electronic calculations can provide both the deformed configuration and the resulting electrical transport behavior of the CNT. However, the computational expense of these simulations limits the size of the CNTs that can be studied with this technique, and a direct analysis of CNTs of the dimension used in nanoelectronic devices seems prohibitive at the present. Here a computationally effective mixed finite element (FE)/tight-binding (TB) appro…

Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide

2018

Abstract Novel 2D materials, e.g., graphene oxide (GO), are attractive building blocks in the design of advanced materials due to their reactive chemistry, which can enhance interfacial interactions while providing good in-plane mechanical properties. Recent studies have hypothesized that the randomly distributed two-phase microstructure of GO, which arises due to its oxidized chemistry, leads to differences in nano- vs meso‑scale mechanical responses. However, this effect has not been carefully studied using molecular dynamics due to computational limitations. Herein, a continuum mechanics model, formulated based on density functional based tight binding (DFTB) constitutive results for GO …

Effects of the Surface and Finite Temperature on the Electronic Structure of Metal Clusters

1996

The most fascinating feature of simple metal clusters is the existence of the electronic shell structure. This was observed first in alkali[1] and noble metals[2] and later also in some other nontransition metals[3,4,5]. The shell structure is a consequence of nearly free valence electrons confined to a finite volume. A spherical potential will always lead to a shell structure, the origin of which is the orbital angular momentum l and the large degeneracy (2l+1) associated with it. However, this primitive shell structure is strengthened by ’accidental’ degeneracies between states having different principal quantum numbers. Thus the shell structure of a hydrogen atom is different from that o…

Tight-binding study of the optical properties of GaN/AlN polar and nonpolar quantum wells

2009

The electronic structure of wurtzite semiconductor superlattices (SLs) and quantum wells (QWs) is calculated by using the empirical tight-binding method. The basis used consists of four orbitals per atom (sp3 model), and the calculations include the spin-orbit coupling as well as the strain and electric polarization effects. We focus our study on GaN/AlN QWs wells grown both in polar (C) and nonpolar (A) directions. The band structure, wave functions and optical absorption spectrum are obtained and compared for both cases.

Cu–Cu interactions in the transparent p-type conductors: CuAlO2 and SrCu2O2

2003

Abstract Electronic structures of the p-type Transparent Conducting Oxides (TCO): CuAlO2 and SrCu2O2 are calculated using the Tight Binding Linearized Muffin Tin Orbital within the Atomic Sphere Approximation method (TB-LMTO-ASA). The band structures indicate two gaps for CuAlO2 (an indirect one with ΔE≈0.45 eV and a direct one with ΔE≈1.25 eV) and one direct gap for SrCu2O2 (with ΔE≈2 eV). In both oxides the Cu states are dominant at the top of the valence band, close to the Fermi level and the existence of weak Cu–Cu bonding interactions is revealed through the Integrated Crystal Orbital Hamiltonian Population (ICOHP). The presence of such interactions suggests that for the hole doped oxi…

Revised periodic boundary conditions: Fundamentals, electrostatics, and the tight-binding approximation

2011

Many nanostructures today are low-dimensional and flimsy, and therefore get easily distorted. Distortion-induced symmetry-breaking makes conventional, translation-periodic simulations invalid, which has triggered developments for new methods. Revised periodic boundary conditions (RPBC) is a simple method that enables simulations of complex material distortions, either classically or quantum-mechanically. The mathematical details of this easy-to-implement approach, however, have not been discussed before. Therefore, in this paper we summarize the underlying theory, present the practical details of RPBC, especially related to a non-orthogonal tight-binding formulation, discuss selected featur…