Related papers: Energy calculations of charged point defects on su…
We present a novel method to predict the fracture surface energy, {\gamma}, of isochemically crystallizing silicate glasses using readily available crystallographic structure data of their crystalline counterpart and tabled diatomic…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
Recently, effective one-dimensional configuration coordinate diagrams have been utilized to calculate the line shapes of luminescence spectra and non-radiative carrier capture coefficients via point defects. Their calculations necessitate…
Near-surface nitrogen-vacancy centres are critical to many diamond-based quantum technologies such as information processors and nanosensors. Surface defects play an important role in the design and performance of these devices. The…
A plethora of studies ranging from precision physics to quantum information employ ions, highly excited neutral atoms or polar molecules as tools. Motivated by the need for miniaturization, scalability and controllability, the particles are…
We investigate prototypical profiles of point defects in two dimensional liquid crystals within the framework of Landau-de Gennes theory. Using boundary conditions characteristic of defects of index $k/2$, we find a critical point of the…
Total vacuum energy of some quantized fields in conical space with additional boundary conditions is calculated. These conditions are imposed on a cylindrical surface which is coaxial with the symmetry axis of conical space. The explicit…
The response of vacuum to the presence of external conditions is the subject of this work. We consider a generalization of the Casimir effect in the presence of curved boundaries on which a sharp potential is concentrated. The profile of…
The vacuum expectation value of the stress energy tensor for a massive scalar field with arbitrary coupling in flat spaces with non-trivial topology is discussed. We calculate the Casimir energy in these spaces employing the recently…
The shift of atomic energy levels due to hadronic vacuum polarization is evaluated in a semiempirical way for hydrogenlike ions and for muonic hydrogen. A parametric hadronic polarization function obtained from experimental cross sections…
We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading ($\ln N/N$) corrections, the remaining free energy is found to depend linearly on 1/N.…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
This paper presents a new defect model for the mixed mobile ion effect. The essential physical concept involved is that simultaneous migration of two unlike mobile ions in mixed ionic glass is accompanied by expansion or contraction of the…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
Adsorbed gases within, or outside of, carbon nanotubes may be analyzed with an approximate model of adsorption on lattice sites situated on a cylindrical surface. Using this model, the ground state energies of alternative lattice structures…
Defect modes are investigated in a band gap of an electrically tunable one-dimensional photonic crystal infiltrated with a twisted-nematic liquid crystal (1D PC/TN). Their frequency shift and interference under applied voltage are studied…
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…
A time-dependent vibrational electronic coupled-cluster (VECC) approach is proposed to simulate photoelectron/ UV-VIS absorption spectra, as well as time-dependent properties for non-adiabatic vibronic models, going beyond the…
Active nematics are influenced by alignment angle singularities called topological defects. The localization of these defects is of major interest for biological applications. The total distortion of alignment angles due to defects is…
Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of…