Related papers: Coordination defects in a-Si and a-Si:H : a charac…
Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure…
We investigate non-perturbative features of a three-dimensional Abelian Higgs model with singly- and doubly-charged scalar fields coupled to a single compact Abelian gauge field. The model is pretending to describe various planar systems of…
We analyze the structure of the pairing interaction and superconducting gap in LiFeAs by decomposing the pairing interaction for various kz cuts into s- and d-wave components and by studying the leading superconducting instabilities. We use…
We use high-precision spectroscopy and detailed theoretical modelling to determine the form of the coupling between a superconducting phase qubit and a two-level defect. Fitting the experimental data with our theoretical model allows us to…
An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that…
Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…
First-principles calculations have been performed to study the formation of defect complexes in Ti doped alpha-Al2O3 crystals. The formation energies of isolated Ti3+ and Ti4+ defects, pairs, triples and quadruples of Ti ions and Al…
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…
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…
We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…
Spintronics, quantum computing and quantum communication science utilizing cubic semiconductors rely largely on the properties of the hole states, composed of light and heavy hole wavefunction components. The admixture of light-hole (LH)…
First principle calculations based on LDA/GGA approximation for the exchange functional underestimate the position of the semi core 3d levels in GaX (X = N, P and As) semiconductors. A self-interaction correction scheme within the…
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…
Scanning tunneling spectroscopy images of Bi$_2$Se$_3$ doped with excess Bi reveal electronic defect states with a striking shape resembling clover leaves. With a simple tight-binding model we show that the geometry of the defect states in…
Acid solutions exhibit a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. However, disentangling the transient structural motifs of proton…
A detailed understanding of charged defects in two-dimensional semiconductors is needed for the development of ultrathin electronic devices. Here, we study negatively charged acceptor impurities in monolayer WS$_2$ using a combination of…
We analyse decoherence properties of entangled coherent states (ECSs) due to channel losses, and compare to the performance of bi-photon Bell states. By employing the concept of "entanglement of formation" (EOF), the degradation of fidelity…
Understanding degradation in battery cathodes and other functional materials requires simultaneous knowledge of structural, chemical, and electronic changes in three dimensions (3D). Here, we present a simultaneous ADF-EDS-EELS tomography…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…