A negatively charged silicon vacancy in SiC: Spin polarization effects

The equilibrium geometry and hyperfine interaction constants of the nearest and next-to-nearest neighbor atoms are calculated for a negatively charged silicon vacancy in the high-spin state in cubic SiC. The calculations are performed within the cluster approach in terms of the density-functional theory (DFT). It is shown that the results of calculations with the use of a 70-atom cluster are in good agreement with experimental data. A detailed consideration is given to spin polarization in the electron subsystem and the applicability of a simple LCAO model that is commonly used in the interpretation of the electron paramagnetic resonance data for semiconductors. The spin density distribution for the defect under investigation is analyzed in terms of localized orbitals.     

On topological properties of the Hartman-Mycielski functor

We investigate some topological properties of a normal functorH introduced earlier by Radul which is some functorial compactification of the Hartman-Mycielski construction HM. We prove that the pair (H X, HMY) is homeomorphic to the pair (Q, σ) for each nondegenerated metrizable compactumX and each denseσ-compact subsetY.     

Hyperspaces of Normed Linear Spaces with the Attouch–Wets Topology

Let Cld _AW (X) be the hyperspace of nonempty closed subsets of a normed linear space X with the Attouch–Wets topology. It is shown that the space Cld _AW (X) and its various subspaces are AR's. Moreover, if X is an infinite-dimensional Banach space with weight w(X) then Cld _AW (X) is homeomorphic to a Hilbert space with weight 2 ^w(X).     

Computation of the Morse Spectrum

The Morse spectrum is a limit set of Lyapunov exponents of periodic pseudo-trajectories. This notion is especially important in the case where a dynamical system has infinitely many periodic trajectories of large period. A method for estimating the Morse spectrum was suggested by the first author in J. Math. Anal. Appl., 252 (2000). This method is based on ideas of symbolic dynamics which reduces the study of a dynamical system to the study of a certain graph, called a symbolic image. Within the framework of this method, the computation of the Morse spectrum is connected with searching simple closed paths and extracting contours with suitable characteristics. However, under iterations of the symbolic image, the number of such paths sharply increases, which leads to huge expenses of memory and time. We suggest an algorithm for constructing contours with the maximal and minimal mean values. This algorithm is based on a special version of the simplex method. Numerical tests are also described. Bibliography: 13 titles. Illustrations: 3 figures.     

Division and <Emphasis Type="Italic">k</Emphasis>-th root theorems for <Emphasis Type="Italic">Q</Emphasis>-manifolds

We prove that a locally compact ANR-space X is a Q-manifold if and only if it has the Disjoint Disk Property (DDP), all points of X are homological Z _∞-points and X has the countable-dimensional approximation property (cd-AP), which means that each map f: K → X of a compact polyhedron can be approximated by a map with the countable-dimensional image. As an application we prove that a space X with DDP and cd-AP is a Q-manifold if some finite power of X is a Q-manifold. If some finite power of a space X with cd-AP is a Q-manifold, then X ² and X × [0, 1] are Q-manifolds as well. We construct a countable family χ of spaces with DDP and cd-AP such that no space X ∈ χ is homeomorphic to the Hilbert cube Q whereas the product X × Y of any different spaces X, Y ∈ χ is homeomorphic to Q. We also show that no uncountable family χ with such properties exists. This work was supported by the Slovenian-Ukrainian (Grant No. SLO-UKR 04-06/07)     

On complementability of certain generalized hypercenters in Artinian modules

We prove that, in an Artinian module, the upper FC-hypercenter over an infinite FC-hypercentral locally solvable group has a direct complement. Thus, we obtain a generalization of one of Zaitsev’s theorems and one of Duan’s theorems.     

Mineral and chemical compositions and structure-sorption properties of bottom sediments as the basic components of enterosorbents and application materials

The mineral and chemical compositions, as well as some structure-sorption characteristics were determined for clay minerals selected for examination. The integrated coefficients of contamination of bottom sediments with each of the toxicant metals (Fe, Ni, Co, Cu, Zn, Pb, Mn) were calculated. The minerals examined presumably can be used in medicine as efficient application materials, cosmetic agents, and sorbents (enterosorbents).     

Thermodynamic simulation of four-component carnallite type systems

Summary The standard method ofPitzer for predicting the solubility isotherms of systems in which solid phases with a constant composition crystallize is applied to cases when mixed crystals are formed. The four-component carnallite type systems RbCl-CsCl-MgCl₂-H₂O, RbCl-KCl-MgCl₂-H₂O, and RbCl-RbBr-MgCl₂-MgBr₂-H₂O and the corresponding subsystems are thermodynamically simulated at 25°C. It is established that the solubility diagrams consist of crystallization regions of the simple saltsMX,MX, MgX ₂·6H₂O, and MgX₂·6H₂O and of the corresponding carnallite type double salts with the composition 1:1:6. A method of calculation of the integralGibbs energy of mixingG ^mix(s) of crystals formed in water-salt systems has been proposed. The results on the systems RbCl-KCl-H₂O, RbCl-RbBr-H₂O, and MgCl₂-MgBr₂-H₂O are compared with experimental data from the literature and with values calculated using various models.

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Thermodynamische Simulation von Vierkomponentensystemen des Carnallit-Types

Zusammenfassung DiePitzer-Methode zur Voraussage der Löslichkeitsisothermen in Mehrstoffsystemen, in welchen feste Phasen mit konstanter Zusammensetzung auskristallisieren, wurde auch für Fälle angewendet, bei denen sich Mischkristalle bilden. Die Vierstoffsysteme RbCl-CsCl-MgCl₂-H₂O, RbCl-KCl-MgCl₂-H₂O und RbCl-RbBr-MgCl₂-MgBr₂-H₂O, aus welchen Carnallit-Typ-Mischkristalle auskristallisieren, und die dazugehörigen Dreistoff-Randsysteme wurden bei 25°C simuliert. Man stellt fest, daß die Löslichkeitsdiagramme sowohl Kristallisationsbereiche der einfachen SalzeMX,M'X, MgX ₂·6H₂O und MgX ₂·6H₂O als auch der entsprechenden carnallitartigen Doppelsalze mit der Zuzammensetzung 1:1:6 umfassen. Eine Methode zur Berechnung derGibbs-EnergieG ^mix(s) für die in Wasser-Salz-Systemen gebildeten Mischkristalle wird vorgeschlagen. Die für die Systeme RbCl-KCl-H₂O, RbCl-RbBr-H₂O und MgCl₂-MgBr₂-H₂O erhaltenen Ergebnisse werden mit experimentellen Literaturdaten und Resultaten von Berechnungen aufgrund verschiedener Modelle verglichen.

     

Investigations of synthetic dyes. XLV. Styryls from N-arylquinaldine salts

Condensation of N-arylquinaldine salts with benzaldehyde and its o- and p-derivatives gives a series of styryl compounds. The absorption maxima of the hydroxystyryls are bathochromically shifted by 12–34 m, as compared with the unsubstituted analogs. Transformation of hydroxystyryl salts to the bases is linked with deepening of the color by 90–130 m.The other styryls were prepare similarly.