Related papers: Systematic Study of Electron Localization in an Am…
The sample dependence of various properties of hydrogenated amorphous silicon ($a$-Si:H) have been studied with 216 silicon atoms and 24 hydrogen atoms using the density functional based tight binding molecular dynamics simulations. The…
We develop an analytical method for the processing of electron spin resonance (ESR) spectra. The goal is to obtain the distributions of trapped carriers over both their degree of localization and their binding energy in semiconductor…
We measure electron localization in different materials by means of a ``localization tensor'', based on Berry phases and related quantities. We analyze its properties, and we actually compute such tensor from first principles for several…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
The localization properties of electrons moving in a plane perpendicular to a spatially-correlated static magnetic field of random amplitude and vanishing mean are investigated. We apply the method of level statistics to the eigenvalues and…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
The electronic structure near a single classical magnetic impurity in a superconductor is determined using a fully self-consistent Koster-Slater algorithm. Localized excited states are found within the energy gap which are half electron and…
We comment on article by Yi Zhang , Hanna Terletska, Ka-Ming Tam, Yang Wang, Markus Eisenbach, Liviu Chioncel, and Mark Jarrell [Phys. Rev. B {\bf 100}, 054205 (2019)]\cite{Zhang} in which to study substitution disordered systems, they…
An analysis of the electron localization properties in doped graphene is performed by doing a numerical multifractal analysis. By obtaining the singularity spectrum of a tight-binding model, it is found that the electron wave functions…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of linear-scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this…
We study the statistics of the conductance $g$ through one-dimensional disordered systems where electron wavefunctions decay spatially as $|\psi| \sim \exp (-\lambda r^{\alpha})$ for $0 <\alpha <1$, $\lambda$ being a constant. In contrast…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We study electron localization in disordered quantum systems, focusing on both individual eigenstates and thermal states. We employ complex polarization as a numerical indicator to characterize the system's localization length. Furthermore,…
Based on the statistical dynamical mean field theory, we investigate, in a generic model for a strongly coupled disordered electron-phonon system, the competition between polaron formation and Anderson localization. The statistical…
We study spin polarization in a split-gate quantum wire focussing on the effect of a realistic smooth potential due to remote donors. Electron interaction and spin effects are included within the density functional theory in the local spin…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…