Search results for "ORBIT"
showing 10 items of 1104 documents
Local structure of perovskites ReO3and ScF3with negative thermal expansion: interpretation beyond the quasiharmonic approximation
2016
We propose an approach beyond the quasiharmonic approximation for interpretation of EXAFS and XRD data and for ab initio calculations of electronic and vibration properties of materials with negative thermal expansion. Ab initio electronic structure and lattice dynamics calculations for cubic and distorted ScF3 were performed using the linear combination of atomic orbitals (LCAO) method. The band gap obtained in calculations for ScF3 is equal to 10.54 eV and agree well with the expected value. The calculated infrared spectra of F displaced (FD) cubic ScF3 allow us to predict that its mean Sc-F-Sc angle within NTE deviates from 180 degree.
Transition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculations
2018
This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano-and optoelectronic applications» and Latvian Super Cluster (LASC), installed in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to D. Gryaznov, A. Popov and A. Dauletbekova for stimulating discussions.
Regularized pseudopotential for mean-field calculations
2019
We present preliminary results obtained with a finite-range two-body pseudopotential complemented with zero-range spin-orbit and density-dependent terms. After discussing the penalty function used to adjust parameters, we discuss predictions for binding energies of spherical nuclei calculated at the mean-field level, and we compare them with those obtained using the standard Gogny D1S finite-range effective interaction.
Das Werden des Kosmos Von der Erfahrung der zeitlichen Dimension astronomischer Objekte im 18. Jahrhundert
1985
The Permanent ‘Becoming’ of the Cosmos: On Experiencing the Time Dimension of Astronomical Entities in the 18th Century. - This paper deals with two of the initial stages through which the dimension of time, in the sense of an irreversible development, found its way into astronomical-cosmological thinking. The one resulted from the first consequental application of Newtonian principles and laws to cosmic entities outside of our solar system found in the General Natural History or Theory of the Heavens of Immanuel Kant (1755): Endeavoring to explain through natural causes first the peculiarities of the solar system, no longer naturally explainable through the celestial mechanics of Isaac New…
Generalized Camassa-Holm Equations: Symmetry, Conservation Laws and Regular Pulse and Front Solutions
2021
In this paper, we consider a member of an integrable family of generalized Camassa–Holm (GCH) equations. We make an analysis of the point Lie symmetries of these equations by using the Lie method of infinitesimals. We derive nonclassical symmetries and we find new symmetries via the nonclassical method, which cannot be obtained by Lie symmetry method. We employ the multiplier method to construct conservation laws for this family of GCH equations. Using the conservation laws of the underlying equation, double reduction is also constructed. Finally, we investigate traveling waves of the GCH equations. We derive convergent series solutions both for the homoclinic and heteroclinic orbits of the…
Convergent Analytic Solutions for Homoclinic Orbits in Reversible and Non-reversible Systems
2013
In this paper, convergent, multi-infinite, series solutions are derived for the homoclinic orbits of a canonical fourth-order ODE system, in both reversible and non-reversible cases. This ODE includes traveling-wave reductions of many important nonlinear PDEs or PDE systems, for which these analytical solutions would correspond to regular or localized pulses of the PDE. As such, the homoclinic solutions derived here are clearly topical, and they are shown to match closely to earlier results obtained by homoclinic numerical shooting. In addition, the results for the non-reversible case go beyond those that have been typically considered in analyses conducted within bifurcation-theoretic sett…
Invariant circles in the Bogdanov-Takens bifurcation for diffeomorphisms
1996
AbstractWe study a generic, real analytic unfolding of a planar diffeomorphism having a fixed point with unipotent linear part. In the analogue for vector fields an open parameter domain is known to exist, with a unique limit cycle. This domain is bounded by curves corresponding to a Hopf bifurcation and to a homoclinic connection. In the present case of analytic diffeomorphisms, a similar domain is shown to exist, with a normally hyperbolic invariant circle. It follows that all the ‘interesting’ dynamics, concerning the destruction of the invariant circle and the transition to trivial dynamics by the creation and death of homoclinic points, takes place in an exponentially small part of the…
Atomic and electronic structure of hydrogen on ZnO (11̄00) surface: ab initio hybrid calculations
2013
Hydrogen atoms unavoidably incorporated into ZnO during growth of bulk samples and thin films considerably affect their electrical conductivity. The results of first principles hybrid LCAO calculations are discussed for hydrogen atoms in the bulk and on the non-polar ZnO (100) surface. The incorporation energy, the atomic relaxation, the electronic density redistribution and the electronic structure modifications are compared for the surface adsorption and bulk interstitial H positions. It is shown that hydrogen has a strong binding with the surface O ions (2.7 eV) whereas its incorporation into bulk is energetically unfavorable. Surface hydrogen atoms are very shallow donors, thus, contrib…
Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian.
2011
We report an analytical scheme for the calculation of first-order electrical properties using the spin-free Dirac-Coulomb (SFDC) Hamiltonian, thereby exploiting the well-developed density-matrix formulations in nonrelativistic coupled-cluster (CC) derivative theory. Orbital relaxation effects are fully accounted for by including the relaxation of the correlated orbitals with respect to orbitals of all types, viz., frozen-core, occupied, virtual, and negative energy state orbitals. To demonstrate the applicability of the presented scheme, we report benchmark calculations for first-order electrical properties of the hydrogen halides, HX with X = F, Cl, Br, I, At, and a first application to th…
Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation
2016
Hydrogen dissociation is a critical step in many hydrogenation reactions central to industrial chemical production and pollutant removal. This step typically utilizes the favorable band structure of precious metal catalysts like platinum and palladium to achieve high efficiency under mild conditions. Here we demonstrate that aluminum nanocrystals (Al NCs), when illuminated, can be used as a photocatalyst for hydrogen dissociation at room temperature and atmospheric pressure, despite the high activation barrier toward hydrogen adsorption and dissociation. We show that hot electron transfer from Al NCs to the antibonding orbitals of hydrogen molecules facilitates their dissociation. Hot elect…