Related papers: Finite-Size Corrections to Defect Energetics along…
A study is made of nuclear size corrections to the energy levels of single-electron atoms for the ground state of hydrogen like atoms. We consider Fermi charge distribution to the nucleus and calculate atomic energy level shift due to the…
(In,Ga)N insertions embedded in self-assembled GaN nanowires are of current interest for applications in solid state light emitters. Such structures exhibit a notoriously broad emission band. We use cathodoluminescence spectral imaging in a…
We present the finite-size scaling theory of one-dimensional quantum critical systems in the presence of boundaries. While the finite-size spectrum in the conformal limit, namely of a conformal field theory with conformally invariant…
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)…
The quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and quasiparticle corrections. It is shown that the 64-atoms supercell calculation is…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
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…
Finite-size corrections for charged defect supercell calculations typically consist of image-charge and potential alignment corrections. A wide variety of schemes for both corrections have been proposed for decades. Regarding the…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…
Stationary solution of one-dimensional Sine-Gordon system is embedded in a multidimensional theory with explicitly finite domain in the added spatial dimensions. Semiclassical corrections to energy are calculated for static kink solution…
The finite-nuclear size correction to the fine structure of muonic atoms are considered. The procedure for the analytical calculation of the energies and wave functions has been derived in a homogeneously charged sphere nuclear charge…
We present a new method for the computation of self-energy corrections in large supercells. It eliminates the explicit summation over unoccupied states, and uses an iterative scheme based on an expansion of the Green's function around a set…
X-ray absorption near-edge structure (XANES) provides element-specific insight into local electronic and structural environments, but quantitative interpretation of molecular XANES under periodic boundary conditions (PBC) remains…
Various forms of carbon based complexes in GaN are studied with first-principles calculations employing Heyd-Scuseria-Ernzerhof hybrid functional within the framework of density functional theory. We consider carbon complexes made of the…
The development of high-energy and high-power density supercapacitors (SCs) is critical for enabling next-generation energy storage applications. Nanocarbons are excellent SC electrode materials due to their economic viability, high-surface…
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…
We discuss the origin of the finite size error of the energy in many-body simulation of systems of charged particles and we propose a correction based on the random phase approximation at long wave lengths. The correction comes from…
The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…
We study the ground--state shell correction energy of a fermionic gas in a mean--field approximation. Considering the particular case of 3D harmonic trapping potentials, we show the rich variety of different behaviors (erratic, regular,…