Related papers: Energy calculations of charged point defects on su…
The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the…
The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or to compare with angle-resolved photoemission spectra because of inevitable zone…
The accurate absolute surface energies of (0001)/(000-1) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the…
Two discrete N-level alternatives to the popular imaginary cubic oscillator are proposed and studied. In a certain domain ${\cal D}$ of parameters $a$ and $z$ of the model, the spectrum of energies is shown real (i.e., potentially,…
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…
Electromagnetic effects in the leptonic decay rates $\pi^+ \to \mu^+ \nu$ and $K^+ \to \mu^+ \nu$ are evaluated for the first time on the lattice. Following a method recently proposed in Ref. [1] the emission of virtual photons at leading…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
Interfacial energy dissipation during stick-slip motion of a liquid drop on a non-conductive polymer substrate is shown to lead to an irreversible increase in electrical charge. This previously unobserved phenomenon occurs during surface…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
Isospin symmetry is explicitly broken in the Standard Model by the non-zero differences of mass and electric charge between the up and down quarks. Both of these corrections are expected to have a comparable size of the order of one percent…
We present a group theoretical and ab-initio analysis of lattice point defects in fluorographene, with a focus on neutral and negative $\text{V}_{\text{CF}}$ vacancies. By using a combination of density functional theory calculations and…
The diffraction of fast atoms at grazing incidence on crystal surfaces (GIFAD) was first interpreted only in terms of elastic diffraction from a perfectly periodic rigid surface with atoms fixed at equilibrium position. Recently, a new…
Lattice techniques are the most reliable ones to investigate the QCD phase diagram in the temperature-baryon density (chemical potential) plane. These techniques are, however, well-known to be saddled with a variety of problems at nonzero…
We study the problem of self-energy of pointlike charges in higher dimensional static spacetimes. Their energy, as a functional of the spacetime metric, is invariant under a specific continuous transformation of the metric. We show that the…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
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…
A weighted directed graph $G=(V,A,c)$, where $A\subseteq V\times V$ and $c:A\to R$, describes a road network in which an electric car can roam. An arc $uv$ models a road segment connecting the two vertices $u$ and $v$. The cost $c(uv)$ of…
The low-lying energy spectrum of the static-colour-source-anti-source system in a vacuum containing light and strange quarks is computed using lattice QCD for a range of different light quark masses. The resulting levels are described using…
It is shown that any defect gives an Ohmic contribution to the damping of any normal mode of the crystal lattice with nonzero wavevector which does not vanish at zero temperature. This explains the large phason damping observed at low…
A new approach for determining the binding energies of charged particles, such as ions and electrons, on dielectric surfaces in cryogenic liquids is introduced. The experimental technique outlined in this paper is employed to observe the…