Theoretical investigation of TbNi_{5-x}Cu_x optical properties

In this paper we present theoretical investigation of optical conductivity for intermetallic TbNi_{5-x}Cu_x series. In the frame of LSDA+U calculations electronic structure for x=0,1,2 and on top of that optical conductivities were calculated. Disorder effects of Ni for Cu substitution on a level of LSDA+U densities of states (DOS) were taken into account via averaging over all possible Cu ion positions for given doping level x. Gradual suppression and loosing of structure of optical conductivity at 2 eV together with simultaneous intensity growth at 4 eV correspond to increase of Cu and decrease of Ni content. As reported before [Knyazev et al., Optics and Spectroscopy 104, 360 (2008)] plasma frequency has non monotonic doping behaviour with maximum at x=1. This behaviour is explained as competition between lowering of total density of states on the Fermi level N(E_F) and growing of number of carriers. Our theoretical results agree well with variety of recent experiments.Comment: 4 pages, 3 figure

Electronic structure, magnetic and optical properties of intermetallic compounds R2Fe17 (R=Pr,Gd)

In this paper we report comprehensive experimental and theoretical investigation of magnetic and electronic properties of the intermetallic compounds Pr2Fe17 and Gd2Fe17. For the first time electronic structure of these two systems was probed by optical measurements in the spectral range of 0.22-15 micrometers. On top of that charge carriers parameters (plasma frequency and relaxation frequency) and optical conductivity s(w) were determined. Self-consistent spin-resolved bandstructure calculations within the conventional LSDA+U method were performed. Theoretical interpetation of the experimental s(w) dispersions indicates transitions between 3d and 4p states of Fe ions to be the biggest ones. Qualitatively the line shape of the theoretical optical conductivity coincides well with our experimental data. Calculated by LSDA+U method magnetic moments per formula unit are found to be in good agreement with observed experimental values of saturation magnetization.Comment: 16 pages, 5 figures, 1 tabl

Specific features of the electronic structure and spectral properties of NdNi5 - xCux compounds

The spectral properties of the intermetallic compounds NdNi5 - xCux (x = 0, 1, 2) have been studied using optical ellipsometry in the wavelength range 0.22-16 μm. It has been established that substitution of copper atoms for nickel leads to noticeable changes in the optical absorption spectra, plasma frequencies, and relaxation frequencies of conduction electrons. Spin-polarized calculations of the electronic structure of these compounds have been performed in the local spin density approximation allowing for strong electron correlations (LSDA + U method) in the 4f shell of the rare-earth ion. The calculated electron densities of states have been used to interpret the experimental dispersion curves of optical conductivity in the interband light absorption region. © 2013 Pleiades Publishing, Ltd

Optical spectroscopy and electronic structure of compounds HoNi 5-x Alx (x = 0, 1, 2)

The optical properties of the compounds HoNi5 - x Al x (x = 0, 1, 2) have been investigated using the ellipsometric method in the wavelength range from 0.22 to 16 μm. The electronic structure of these intermetallic compounds has been calculated in the local electron-spin density approximation with the correction for strong electronic interactions in the 4f shell of the holmium ions. The experimental dispersion dependences of optical conductivity in the region of interband light absorption have been interpreted based on the results of the calculation of the electron density of states. The plasma and relaxation frequencies of electrons have been determined. © 2013 Pleiades Publishing, Ltd

NEW “GREEN” METHOD OF BROMINATION OF (–)-NOPINONE AND (+)-CIS-VERBANONE

This work was supported by the Integrated Program of Ural Branch of RAS (project № 18-3-3-17)

Ab initio exchange interactions and magnetic properties of Gd2Fe17 iron sublattice: rhombohedral vs. hexagonal phases

In the framework of the LSDA+U method electronic structure and magnetic properties of the intermetallic compound Gd2Fe17 for both rhombohedral and hexagonal phases have been calculated. On top of that, ab initio exchange interaction parameters within the Fe sublattice for all present nearest and some next nearest Fe ions have been obtained. It was found that for the first coordination sphere direct exchange interaction is ferromagnetic. For the second coordination sphere indirect exchange interaction is observed to be weaker and of antiferromagnetic type. Employing the theoretical values of exchange parameters Curie temperatures Tc of both hexagonal and rhombohedral phases of Gd2Fe17 within Weiss mean-field theory were estimated. Obtained values of Tc and its increase going from the hexagonal to rhombohedral crystal structure of Gd2Fe17 agree well with experiment. Also for both structures LSDA+U computed values of total magnetic moment coincide with experimental ones.Comment: 20 pages, 2 figures; V2 as published in PR

Influence of aluminum impurity on the electronic structure and optical properties of the TbNi5 intermetallic compound

The electronic structure of the TbNi5 - xAlx intermetallic compounds (x = 0, 1, 2) is calculated in the local electron density approximation with the correction to strong electron correlations in 4f shell of terbium ions. Spectral properties of these compounds are measured by ellipsometry in a wavelength range of 0. 22-16 μm. Frequency dependences of optical conductivity in the region of interband optical absorption are interpreted based on the results of calculations of electron densities of states. The relaxation and plasma frequencies of conduction electrons are determined. © 2013 Pleiades Publishing, Ltd

Kinetics of Wetting and Spreading of Droplets over Various Substrates

There has been a substantial increase in the number of publications in the field of wetting and spreading since 2010. This increase in the rate of publications can be attributed to the broader application of wetting phenomena in new areas. It is impossible to review such a huge number of publications; that is, some topics in the field of wetting and spreading are selected to be discussed below. These topics are as follows: (i) Contact angle hysteresis on smooth homogeneous solid surfaces via disjoining/conjoining pressure. It is shown that the hysteresis contact angles can be calculated via disjoining/conjoining pressure. The theory indicates that the equilibrium contact angle is closer to a static receding contact angle than to a static advancing contact angle. (ii) The wetting of deformable substrates, which is caused by surface forces action in the vicinity of the apparent three-phase contact line, leading to a deformation on the substrate. (iii) The kinetics of wetting and spreading of non-Newtonian liquid (blood) over porous substrates. We showed that in spite of the enormous complexity of blood, the spreading over porous substrate can be described using a relatively simple model: a power low-shear-thinning non-Newtonian liquid. (iv) The kinetics of spreading of surfactant solutions. In this part, new results related to various surfactant solution mixtures (synergy and crystallization) are discussed, which shows some possible direction for the future revealing of superspreading phenomena. (v) The kinetics of spreading of surfactant solutions over hair. Fundamental problems to be solved are identified

Competing anisotropy in the (TmxPr1-x)2Fe17 system

The magnetization curves of magnetically aligned finely powdered samples of the (TmxPr1-x)2Fe17 compounds have been measured at 4 K. The easy magnetization axis is oriented in the basal plane or along the hexagonal axis for the compounds with x = 0-0.3 and 0.7-1, respectively. This is because of the absence of magnetic ordering in the Tm and Pr subsystems in these ranges, respectively, and because of competing anisotropy of the subsystems. For the compositions with x = 0.4-0.6, both rare-earth subsystems are magnetically ordered and the easy magnetization axis is oriented between the basal plane and the hexagonal axis. The critical fields of FOMPs decrease quickly as the Pr or Tm content decreases in the ranges 0-0.3 and 0.7-1, respectively. The magnetization anisotropy also diminishes as the Tm content becomes smaller than x = 0.7. No influence of the intrinsic microdeformations on the magnetization of the compounds was detected. © 2018 The Authors, published by EDP Sciences

Development of Cross-Section Library for DYN3D Code

At present, SSTC NRS uses the HELIOS code for generation of few-group cross-section libraries for WWER core calculations. There is an urgent issue of selecting the appropriate approach to implement the cross-section library into the DYN3D code. The paper overviews the application of approaches used by SSTC NRS, such as a multidimensional table and polynomial dependences. The capabilities and possible extension of each approach are described with inherent advantages and disadvantages. In addition, the model development and cross-section preparation for the WWER-1000 radial reflector taking into account discontinuity factors are discussed. Brief results of calculations with the use of different approaches are presented.На даний час ДНТЦ ЯРБ використовує спектральний код HELIOS для підготовки малогрупових бібліотек нейтронно-фізичних констант тепловидільних збірок (ТВЗ) активних зон ВВЕР. У процесі розробки моделей ТВЗ виникає актуальна проблема вибору правильного підходу до реалізації бібліотеки констант у коді DYN3D. У даній роботі надано результати досліджень підходів, що використовує ДНТЦ ЯРБ, — реалізації бібліотеки у вигляді багатовимірної таблиці й поліноміальних залежностей. Розглянуто підходи ДНТЦ ЯРБ до вирішення проблеми розробки моделі та підготовки нейтронно-фізичних констант радіального відбивача для ВВЕР-1000 з урахуванням факторів розривності. Наведено короткі результати розрахункових досліджень при використанні різних підходів.В настоящее время ГНТЦ ЯРБ использует спектральный код HELIOS для подготовки малогрупповых библиотек нейтронно-физических констант тепловыделяющих сборок активных зон ВВЭР. В ходе разработки моделей тепловыделяющих сборок возникает актуальная проблема выбора правильного подхода к реализации библиотеки констант в коде DYN3D. В данной роботе представлены результаты исследований подходов, используемых ГНТЦ ЯРБ, — реализации библиотеки в виде многомерной таблицы и полиномиальных зависимостей. Показаны подходы к решению проблемы разработки модели и подготовки нейтронно-физических констант радиального отражателя для ВВЭР- 1000 с учетом факторов разрывности. Даны краткие результаты расчетных исследований при использовании различных подходов