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We present and discuss the results of atomic and electronic structure calculations of the F centers in MgF 2 bulk and on the (001) surface. The calculations are based on the B3PW Hartree-Fock and density functional theory hybrid exchange-correlation functional. Most of the electronic density of a missing fluorine ion is localized in the bulk vacancy and a little bit less-in a surface vacancy. It is shown that the electronic F center is a deep donor. The lattice distortion and defect formation energy on the neutral (001) surface and in the bulk are also compared.

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This paper reports the synthesis of composite track-etched membranes (TeMs) modified with electrolessly deposited copper microtubules using copper deposition baths based on environmentally friendly and non-toxic reducing agents (ascorbic acid (Asc), glyoxylic acid (Gly), and dimethylamine borane (DMAB)), and comparative testing of their lead(II) ion removal capacity via batch adsorption experiments. The structure and composition of the composites were investigated by X-ray diffraction technique and scanning electron and atomic force microscopies. The optimal conditions for copper electroless plating were determined. The adsorption kinetics followed a pseudo-second-order kinetic model, which indicates that adsorption is controlled by the chemisorption process. A comparative study was conducted on the applicability of the Langmuir, Freundlich, and Dubinin–Radushkevich adsorption models to define the equilibrium isotherms and the isotherm constants for the prepared composite TeMs. Based on the regression coefficients R2, it has been shown that the Freundlich model better describes the experimental data of the composite TeMs on the adsorption of lead(II) ions.

Structural, electronic, and magnetic properties of Mn2Co1-xVxZ (Z = Ga, Al, x = 0, 0.25, 0.5, 0.75, 1) Heusler alloys were theoretically investigated for the case of L21 (space group Fmm), L21b (L21 structure with partial disordering between Co and Mn atoms) and XA (space group F3m) structures. It was found that the XA structure is more stable at low V concentrations, while the L21 structure is energetically favorable at high V concentrations. A transition from L21 to XA ordering occurs near x = 0.5, which qualitatively agrees with the experimental results. Comparison of the energies of the L21b and XA structures leads to the fact that the phase transition between these structures occurs at x = 0.25, which is in excellent agreement with the experimental data. The lattice parameters linearly change as x grows. For the L21 structure, a slight decrease in the lattice constant a was observed, while for the XA structure, an increase in a was found. The experimentally observed nonlinear behavior of the lattice parameters with a change in the V content is most likely a manifestation of the presence of a mixture of phases. Almost complete compensation of the magnetic moment was achieved for the Mn2Co1-xVxZ alloy (Z = Ga, Al) at x = 0.5 for XA ordering. In the case of the L21 ordering, it is necessary to consider a partial disorder of atoms in the Mn and Co sublattices in order to achieve compensation of the magnetic moment.