Related papers: Revisiting the Formulation of Charged Defect in So…

Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…

Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…

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…

Formation energies of charged point defects in semiconductors are calculated using periodic supercells, which entail a divergence arising from long-range Coulombic interactions. The divergence is typically removed by the so-called jellium…

Atomic-size spin defects in solids are unique quantum systems. Most applications require nanometer positioning accuracy, which is typically achieved by low energy ion implantation. So far, a drawback of this technique is the significant…

In an earlier pre-print we developed a variant of the point defect model that corrected a flaw in one of the defect reactions and to be specific reaction 3 of the original point defect model was replaced by reaction 3prime of the variant.…

Positronium annihilation amplitudes that are computed by assuming a factorization approximation with on-shell intermediate leptons, do not exhibit good analytical behavior. We propose an ansatz which allows to include binding energy…

Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…

We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their…

Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…

When a system which contains a dipole, and whose dimensionality is less than three, is studied in a code which imposes periodic boundary conditions in all three dimensions, an artificial electric field arises which keeps the potential…

We apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the ADM treats a single defect embedded in the true…

We consider the O(alpha^2) hadronic corrections to the energy spectrum of the decay electron in muon decay. We find that the correction can be described, within good approximation, by a linear function in the electron energy. Explicit…

There exist two deformations of standard electrodynamics that describe Lorentz symmetry violation in the photon sector: CPT-odd Maxwell-Chern-Simons theory and CPT-even modified Maxwell theory. In this article, we focus on the parity-odd…

Deep defects in wide band gap semiconductors have emerged as leading qubit candidates for realizing quantum sensing and information applications. Due to the spatial localization of the defect states, these deep defects can be considered as…

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…

We use previously developed radiative potential method to calculate quantum electrodynamic (QED) corrections to energy levels and electric dipole transition amplitudes for atoms which are used for the study of the parity non-conservation…

The electric dipole transitions $\chi_{bJ}(1P)\to \gamma\Upsilon(1S)$ with $J=0,1,2$ and $h_{b}(1P)\to \gamma\eta_{b}(1S)$ are computed using the weak-coupling version of a low-energy effective field theory named potential non-relativistic…

For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…

We present a posteriori error estimates for a recently developed atomistic/continuum coupling method, the Consistent Energy-Based QC Coupling method. The error estimate of the deformation gradient combines a residual estimate and an a…