[en] A Satellite Emergency Monitoring system of the Chernobyl Exclusive Zone (SEM CEZ) was designed to provide the Ukraine authorities and the neighbouring countries with updated information when an emergency situation occurs in the Exclusion Zone. This is of particular importance when environment contamination has transboundary effect. SEM system consists of mobile and fixed sensors reporting data via a dedicated satellite communications link. Mobile sensors are fitted with Global Positioning System (GPS) receivers that determine current coordinates of the sensor. Sensors data are transmitted to the Emergency Monitoring Centre equipped with PC and a satellite terminal. Both sensors data and the current position are visualized on digital maps

No abstract available

[en] The use of lattice cells in real space that are arbitrarily larger than the primitive one, is nowadays more and more often required by ab initio calculations to study disorder, vacancy or doping effects in real materials. This leads, however, to complex band structures which are hard to interpret. Therefore an unfolding procedure is sought for in order to obtain useful data, directly comparable with experimental results, such as angle-resolved photoemission spectroscopy measurements. Here, we present an extension of the unfolding procedure recently implemented in the VASP code, which includes a projection scheme that leads to a full reconstruction of the primitive space. As a test case, we apply this newly implemented scheme to the Ru-doped BaFe_2As_2 superconducting compound. The results provide a clear description of the effective electronic band structure in the conventional Brillouin zone, highlighting the crucial role played by doping in this compound. (paper)

[en] The dielectric function method for superconductivity has been applied to SrTiO₃ accounting for the non-parabolic dispersion of charge carriers in the conduction band and for the dispersion of optical phonons based on density functional theory calculations. The obtained critical temperatures of the superconducting phase transition in SrTiO₃ are in agreement with experiments in the density range n ∼ 5 × 10¹⁸ to 5 × 10²⁰cm^− 3. The dielectric function method predicts also the sign of the anomalous isotope effect in strontium titanate, in line with recent observations.

[en] A detailed study of a soil in every country is of a paramount importance, because it determines an entire economic strategy. The mineralogical properties of soils have been studied in the world for more than 100 years by various characterization techniques, X-ray diffraction being the most prominent. The main difficulty in most of employed techniques is the dominance of the majority phases in the response or the measured signal from the sample that becloud minority phases preventing their identification. The application of methods of phases' separation would provide the possibility to discern minority phases in soils. This work presents a phase separation method that employs a combination of two phenomena based on principles of fluid dynamics: flotation and sedimentation. Different characterization methods were used to analyse the produced soil samples. The methodology employed for separation of phases allowed the complete separation of clay phase from heavier mineral phases. This result makes it possible to discern minority mineral phases of soils that are difficult to detect. A more accurate determination of the mineralogical composition of a soil becomes feasible

[en] The role of defects in the chemical activity of the rutile TiO_2(110) surface remains a rich topic of research, despite the rutile (110) being one of the most studied surfaces of transition-metal oxides. Here, we present results from hybrid functional calculations that reconcile apparently disparate views on the impact of donor defects, such as oxygen vacancies and hydrogen impurities, on the electronic structure of the (110) rutile surface. We find that the bridging oxygen vacancy and adsorbed or substitutional hydrogen are actually shallow donors, which do not induce gap states. The excess electrons from these donor centers tend to localize in the form of small polarons, which are the factual cause of the deep states ∼1 eV below the conduction band, often observed in photoelectron spectroscopy measurements. Our results offer a new framework for understanding the surface electronic structure of TiO_2 and related oxides.

[en] The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed at realizing carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical, electrical and mechanical properties. Although various allotropes of carbon (e.g., diamond, nanotubes, graphene, etc) are among the best-known materials, it remains challenging to stabilize carbon in the one-dimensional form because of the difficulty of suitably saturating the dangling bonds of carbon. Here, we show through first-principles calculations that ordered polymeric carbon chains can be stabilized in solid Li₂C₂ under moderate pressure. This pressure-induced phase (above 5 GPa) consists of parallel arrays of twofold zigzag carbon chains embedded in lithium cages, which display a metallic character due to the formation of partially occupied carbon lone-pair states in sp²-like hybrids. It is found that this phase remains the most favorable one in a wide range of pressures. At extreme pressure (larger than 215 GPa) a structural and electronic phase transition towards an insulating single-bonded threefold-coordinated carbon network is predicted. (fast track communication)

[en] The superconductivity (SC) in the Sr2RuO4 has attracted a considerable interest in the past two decades comparable to that in cuprates and iron pnictides. NMR experiments strongly suggested a triplet chiral order parameter, while more recent probes of strained crystals point toward singlet pairing. In this work the structure of the spin-fluctuations in the Sr2RuO4 has been investigated from first principles using the DLM formalism and Lichtenstein method. We find that IC spin-fluctuations are stabilized but several magnetic ground states with q close to the commensurate (1/3, 1/3, 0) value are degenerate. We show that the degeneration is removed by Spin-orbit coupling and a very special collinear modulated magnetic structure with periodicity 1/3 is stabilized in the mean field in the [110] direction. We show that anisotropic magnetic terms provide an energy penalty for rotating the order parameter that is several orders of magnitude too large for the accepted interpretation, thus rendering the NMR experiment completely inexplicable in terms of the conventional theory.

No abstract available

[en] Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO₃ at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without the additional on-site Hubbard U term, hybrid DFT and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e_g tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise ‘noninteracting’ TB parameters and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands. (paper)