Related papers: Energy calculations of charged point defects on su…
An isothermal porous-electrode model of a discharging lead-acid battery is presented, which includes an extension of concentrated-solution theory that accounts for excluded-volume effects, local pressure variation, and a detailed…
The vacuum energy density is calculated for the $O(N)$ nonlinear sigma models in two dimensions. To obtain $\varepsilon_{vac}$ we assume that each point of the space in which non-perturbative f\/ields are determined can be replaced by a…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
We developed a framework for predicting the energies and ground state configurations of native point defects, extrinsic dopants and impurities, and defect complexes across zinc blende-phase Cd/Zn-Te/Se/S compounds, important for CdTe-based…
We use the one loop vacuum polarization induced by scalar quantum electrodynamics to compute the electric and magnetic fields of point charges and magnetic dipoles on a locally de Sitter background. Our results are consistent with the…
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…
We present a theoretical study of the energetics of thin nematic shells with two charge one-half defects and one charge-one defect. We determine the optimal arrangement: the defects are located on a great circle at the vertices of an…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…
In a previous work, the n-vicinity method for approximate calculation of the partition function of a spin system was proposed. The equation of state was obtained in the most general form. In the present paper, we analyze the applicability…
We discuss the feasibility of the embedded cluster approach for it ab-initio calculations of charge exchange between ions and a LiF surface. We show that the discrete density of valence states in embedded clusters converges towards the…
This survey summarizes briefly results obtained recently in the Casimir energy studies devoted to the following subjects: i) account of the material characteristics of the media in calculations of the vacuum energy (for example, Casimir…
We examine the energy of a scalar field in its ground state within $q$-deformed Euclidean space. Specifically, we compute the total vacuum energy of the entire $q$-deformed Euclidean space, originating from the scalar field's ground-state…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
Based on Monte Carlo (MC) simulations of the interaction of energetic noble gas ions with carbon nanostructures, we have derived the ion-deposited energy formulas and their applications for the above interaction. We also have studied the…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…
To enable an exploration of the initiation mechanism of nanosecond laser damage on a potassium dihydrogen phosphate (KDP) surface, a defect-assisted energy deposition model is developed that involves light intensity enhancement and a…
We study ion condensation onto a patterned surface of alternating charges. The competition between self-energy and ion-surface interactions leads to the formation of ionic crystalline structures at low temperatures. We consider different…
An original idea of semiconductor defects identification in CCD matrix was presented in the article. The procedure is simple and easy to execute because of no need for special and expensive equipment. The method classifies defects into two…
Nonperturbative vacuum polarization effects are explored for a supercritical Coulomb source with $Z>Z_{cr}$ in 1+1 D. Both the vacuum charge density $\rho_{vac}(x)$ and vacuum energy $E_{vac}$ are considered. It is shown that in the…