Related papers: Energy calculations of charged point defects on su…
The band gap energy as well as the possibility of cross luminescence processes in alkaline-earth dihalide crystals have been calculated using the ab initio Perturbed-Ion (PI) model. The gap is calculated in several ways: as a difference…
We study the self energy of a charged particle located in a static D-dimensional gravitational field. We show that the energy functional for this problem is invariant under an infinite dimensional (gauge) group of transformations…
Recently, optical bound states in continuum in various passive photonic crystals have been identified and similar structures incorporated with optical gain have been reported to exhibit lasing. However, no explicit control over the type of…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
A singularly perturbed phase field model used to model lithium-ion batteries including chemical and elastic effects is considered. The underlying energy is given by $$I_\epsilon [u,c ] := \int_\Omega \left( \frac{1}{\epsilon} f(c) +…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…
We propose an efficient method for calculating level anti-crossing spectra (LAC spectra) of interacting paramagnetic defect centers in crystals. By LAC spectra we mean the magnetic field dependence of the photoluminescence intensity of…
The thermodynamics of a charge-asymmetric lattice gas of positive ions carrying charge $q$ and negative ions with charge $-zq$ is investigated using Debye-H\"uckel theory. Explicit analytic and numerical calculations, which take into…
The equilibrium shape of crystals is a fundamental property of both aesthetic appeal and practical import. It is also a visible macro-manifestation of the underlying atomic-scale forces and chemical makeup, most conspicuous in…
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…
An indication of spontaneous symmetry breaking is found in the two-dimensional $\lambda\phi^4$ model, where attention is paid to the functional form of an effective action. An effective energy, which is an effective action for a static…
A survey is presented of the dynamic features of non-itinerant off-center defects in crystals, such as rotation-like reorientation of isolated species by either impurity or host ions. The occurrence of off-center displacements in…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
The theoretical treatment of mixed-crystals is very demanding. A straight-forward approach to attack this problem is using a super cell method (SCM). Another one is the Virtual Crystal Approximation (VCA), which is a feature of the Vienna…
Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using density functional theory, we first show that it is possible…
The variational Monte Carlo method is applied to investigate the ground state energy of the lithium atom and its ions up to Z=10 in the presence of an external magnetic field regime with {\gamma}=0 ~ 100 a.u. Our calculations are based on…
Non-ionising energy loss of radiation produces point defects and defect clusters in silicon, which result in a signifcant degradation of sensor performance. In this contribution results from TSC (Thermally Stimulated Current) defect…
We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Ortner and Van Koten (manuscript) to derive optimal…
We perform total energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upon their dimensions and interstitial concentrations and (ii)…