Related papers: Electronic Structure of Dangling Bonds in Amorphou…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…
We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of…
We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglement length, which is derived from the local concurrence of…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
We propose a model for magnetic noise based on spin-flips (not electron-trapping) of paramagnetic dangling-bonds at the amorphous-semiconductor/oxide interface. A wide distribution of spin-flip times is derived from the single-phonon…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…
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…
The mechanism of electron pairing in high-temperature superconductors is still the subject of intense debate. Here, we provide direct evidence of the role of structural dynamics, with selective atomic motions (buckling of copper-oxygen…
Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…
The influence of disorder and interaction on the ground state polarization of the two-dimensional (2D) correlated electron gas is studied by numerical investigations of unrestricted Hartree-Fock equations. The ferromagnetic ground state is…
We present linear ensembles of dangling bond chains on a hydrogen terminated Si(100) surface, patterned in the closest spaced arrangement allowed by the surface lattice. Local density of states maps over a range of voltages extending…
This is the second of two papers devoted to tight-binding electronic spectra on graphs with the topology of the sphere. We investigate the problem of an electron subject to a spin-orbit interaction generated by the radial electric field of…
Modifications of spin-splitting dispersion relations and density of states for electrons in non-symmetric heterostructures under in-plane magnetic field are studied within the envelope function formalism. Spin-orbit interactions, caused by…
Electronic correlations and spin-orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In $\delta$-Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which…
From density functional calculations, we show that localized states stemming from defects or topological disorder exhibit an anomalously large electron-phonon coupling. We provide a simple analysis to explain the observation and perform a…
Using a non-contact atomic force microscope we track and manipulate the position of single electrons confined to atomic structures engineered from silicon dangling bonds (DBs) on the hydrogen terminated silicon surface. By varying the…
The electronic state around a single vacancy in silicon crystal is investigated by using the Green's function approach. The triply degenerate charge states are found to be widely extended and account for extremely large elastic softening at…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…