Related papers: Off-centered Pb interstitials in PbTe
First-principles density functional theory calculations were carried out to determine the low energy geometries of anatase TiO$_2$(001) with Pt implants in the sublayers as substitutional and interstitial impurities as well as on the…
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
An x-ray diffraction study reveals the charge ordering structure in an intermediate valence magnet YbPd with a CsCl-structure. The valence of the Yb ions forms an incommensurate structure, characterized by the wavevector (+-0.07 +-0.07 1/2)…
The formation of a metal/PTCDA (3, 4, 9, 10-perylenetetracarboxylic dianhydride) interface barrier is analyzed using weak-chemisorption theory. The electronic structure of the uncoupled PTCDA molecule and of the metal surface is calculated.…
We discuss the results of computer model for the thermal emissivity of a three-dimensional photonic band gap (PBG) crystal, specifically an inverted opal structure. The thermal emittance for a range of frequencies and angles is calculated.
Decay modes in Pb isotopes within the range 176$\leq$A$\leq$266 are investigated by the calculation of half-lives using several empirical formulas. These formulas along with various theoretical treatments are first tested to reproduce…
The production of jets in association with Z bosons, reconstructed via the mu+mu- and e+e- decay channels, is studied in pp and, for the first time, in PbPb collisions. Both data samples were collected by the CMS experiment at the LHC, at a…
In recent years, methods have been developed that allow first-principles electronic-structure calculations to be carried out under conditions of fixed electric field. For some purposes, however, it is more convenient to work at fixed…
The electronic, structural and vibrational properties of small carbon interstitial and antisite clusters are investigated by ab initio methods in 3C and 4H-SiC. The defects possess sizable dissociation energies and may be formed via…
Using first principles electronic structure calculations we screen nine elements for their potential to retard oxygen diffusion through poly-crystalline Pt (p-Pt) films. We determine that O diffuses preferentially as interstitial along Pt…
The issues related to the structure refinement of Pb(ZrxTi1-x)O3 (PZT) solid solutions are discussed. Particular attention is paid on the modelling of the co-existing phases in the vicinity of the morphotropic phase boundary (MPB), where…
The results of investigations dealing with the charge topology of the fragments produced in peripheral dissociation of relativistic $^8$B nuclei in emulsion are presented. 55 events of peripheral dissociation of the $^8$B nucleus were…
It is observed that low-lying transitions of an interstitial hydrogen adatom on a metallic lattice correspond classically to dipoles oscillating at frequencies where band electrons typically have a low electromagnetic absorption. Such…
Ab initio phonon calculations for the nonpolar reference structures of the (001), (110), and (111) PbZrO_3/PbTiO_3 [1:1] superlattices are presented. The unstable polar modes in the tetragonal (001) and (110) structures are confined in…
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structure variation on the atomistic scale, but they are often…
The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite size errors in the…
We investigate the stability of MnPb$_{2}$Bi$_{2}$Te$_{6}$ (MPBT), which is predicted to be a magnetic topological insulator (TI), using density functional theory calculations. Our analysis includes various measures such as enthalpies of…
We study numerically the excitations of off-centered vortices in a Bose-Einstein condensate. The displacement of a single vortex and the separation of a doubly quantized vortex are considered. We find that the core-localized excitations of…
We propose a di-interstitial model for the P6 center commonly observed in ion implanted silicon. The di-interstitial structure and transition paths between different defect orientations can explain the thermally activated transition of the…
Superconducting states that break space-group symmetries of the underlying crystal can exhibit nontrivial spatial modulation of the order parameter. Previously, such remarkable states were intimately associated with the breaking of…