Related papers: Energy calculations of charged point defects on su…
The development of single charge resolving, macroscopic silicon detectors has opened a window into rare processes at the O(eV) scale. In order to reconstruct the energy of a given event, or model the charge signal obtained for a given…
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a $\times10$…
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…
We show that topological defects in an ion-doped nematic liquid crystal can be used to manipulate the surface charge distribution on chemically homogeneous, charge-regulating external surfaces, using a minimal theoretical model. In…
The energetic cost of creating a defect within a host material is given by the formation energy. Here we present a formulation allowing the calculation of formation energies in one-dimensional nanostructures, which overcomes the…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
A planar array of identical charges at vanishing temperature forms a Wigner crystal with hexagonal symmetry. We take off one (reference) charge in a perpendicular direction, hold it fixed, and search for the ground state of the whole…
The (001) surfaces of cleaved Sr$_3$Ru$_2$O$_7$ and Sr$_2$RuO$_4$ samples were investigated using low-temperature scanning tunneling microscopy and density functional theory calculations. Intrinsic defects are not created during cleaving.…
One of the main sources of error associated with the calculation of defect formation energies using plane-wave Density Functional Theory (DFT) is finite size error resulting from the use of relatively small simulation cells and periodic…
Lattice defects are inevitably present in two-dimensional materials, with direct implications on their physical and chemical properties. We show that the formation energy of a lattice defect in buckled two-dimensional crystals is not…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
We introduce the fully-depleted charge-coupled device (CCD) as a particle detector. We demonstrate its low energy threshold operation, capable of detecting ionizing energy depositions in a single pixel down to 50 eVee. We present results of…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated optically. New theoretical methods are needed…
The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…
In this paper we study the ultraviolet and infrared behaviour of the self energy of a point-like charge in the vector and scalar Lee-Wick electrodynamics in a $d+1$ dimensional space time. It is shown that in the vector case, the self…
The method of images is used to calculate the Casimir energy in Euclidean space with Dirichlet boundary conditions for two planar models, namely: i. the non-relativistic Landau problem for a charged particle of mass m for which -…
We compute the ground state energy of a massive scalar field in the background of a cylindrical shell whose potential is given by a delta function. The zero point energy is expressed in terms of the Jost function of the related scattering…
In this work we study a charged particle in the presence of both a continuous distribution of disclinations and a continuous distribution of edge dislocations in the framework of the geometrical theory of defects. We obtain the self-energy…