Electronic, dynamical, and thermal properties of ultra-incompressible superhard rhenium diboride: A combined first-principles and neutron scattering study

Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT) calculations and neutron scattering measurements. Our calculated elastic constants ($c_{11}$ = 641 GPa, $c_{12}$ = 159 GPa, $c_{13}$ = 128 GPa, $c_{33}$ = 1037 GPa, and $c_{44}$ = 271 GPa), bulk modulus ($B$ $\approx$ 350 GPa) and hardness ($H$ $\approx$ 46 GPa) are in good agreement with the reported experimental data. The calculated phonon density of states (DOS) agrees very well with our neutron vibrational spectroscopy result. Electronic and phonon analysis indicates that the strong covalent B-B and Re-B bonding is the main reason for the super incompressibility and hardness of ReB$_2$. The thermal expansion coefficients, calculated within the quasi-harmonic approximation and measured by neutron powder diffraction, are found to be nearly isotropic in $a$ and $c$ directions and only slightly larger than that of diamond in terms of magnitude. The excellent agreement found between calculations and experimental measurements indicate that first-principles calculations capture the main interactions in this class of superhard materials, and thus can be used to search, predict, and design new materials with desired properties.Comment: submitted to pr

Magnetic Structure and Spin Waves in the Kagom\'{e} Jarosite compound KFe3(SO4)2(OH)6{\bf KFe_3(SO_4)_2(OH)_6}

We present a detailed study of the magnetic structure and spin waves in the Fe jarosite compound ${\rm KFe_3(SO_4)_2(OH)_6}$ for the most general Hamiltonian involving one- and two-spin interactions which are allowed by symmetry. We compare the calculated spin-wave spectrum with the recent neutron scattering data of Matan {\it et al.} for various model Hamiltonians which include, in addition to isotropic Heisenberg exchange interactions between nearest ($J_1$) and next-nearest ($J_2$) neighbors, single ion anisotropy and Dzyaloshinskii-Moriya (DM) interactions. We concluded that DM interactions are the dominant anisotropic interaction, which not only fits all the splittings in the spin-wave spectrum but also reproduces the small canting of the spins out of the Kagom\'e plane. A brief discussion of how representation theory restricts the allowed magnetic structure is also given.Comment: 23 pages, 17 figures, submitted to Phys. Rev. B (March 2006

Transition Metal-Ethylene Complexes as High-Capacity Hydrogen Storage Media

From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to gravimetric storage capacity of 14 wt%. Dimerization, polymerizations and incorporation of the TM-ethylene complexes in nanoporous carbon materials have been also discussed. Our results are quite remarkable and open a new approach to high-capacity hydrogen storage materials discovery.Comment: 5 pages, 4 figures, additional content, Phys. Rev. Lett. in pres

Cytotoxic and antibacterial activity of the mixture of olive oil and lime cream in vitro conditions

The mixture of olive oil and lime cream has been traditionally used to treat external burns in the region of Hatay/Antakya and middle Anatolia. Olive oil and lime cream have been employed by many physicians to treat many ailments in the past. A limited number of studies have shown the antibacterial effect of olive oil and that it does not have any toxic effect on the skin. But we did not find any reported studies on the mixture of olive oil and lime cream. The aim of this paper is to investigate the cytotoxic and antibacterial activity of olive oil and lime cream individually or/and in combination in vitro conditions, by using disk-diffusion method and in cell culture. The main purpose in using this mixture is usually to clear burns without a trace. Agar overlay, MTT (Cytotoxicity assay) and antibacterial susceptibility tests were used to investigate the cytotoxic and antibacterial activity of olive oil and lime cream. We found that lime cream has an antibacterial activity but also cytotoxic on the fibroblasts. On the other hand olive oil has limited or no antibacterial effect and it has little or no cytotoxic on the fibroblasts. When we combined lime cream and olive oil, olive oil reduced its cytotoxic impact. These results suggest that mixture of olive oil and lime cream is not cytotoxic and has antimicrobial activity.Keywords: Olive oil, lime cream, burn, in vitro, cytotoxic activity, antibacterial activit

Large-Scale Monte Carlo Study of a Realistic Lattice Model for Ga_(1-x)Mn_xAs

The properties of Mn-doped GaAs are studied at several doping levels and hole compensations, using a real-space Hamiltonian on an fcc lattice that reproduces the valence bands of undoped GaAs. Large-scale Monte Carlo (MC) simulations on a Cray XT3 supercomputer, using up to a thousand nodes, were needed to make this effort possible. Our analysis considers both the spin-orbit interaction and the random distribution of the Mn ions. The hopping amplitudes are functions of the GaAs Luttinger parameters. At the coupling J~1.2eV deduced from photoemission experiments, the MC Curie temperature and the shape of the magnetization curves are in agreement with experimental results for annealed samples. Although there are sizable differences with mean-field predictions, the system is found to be closer to a hole-fluid regime than to localized carriers

Ohio Residency Law for Student Voters - Its Implications and a Proposal for More Effective Implementation of Residency Statutes

The task is to evaluate the traditional common law tests of domicile, many of which are outmoded, and to select those which are compatible with the new constitutional requirements of real fairness and equality in order to lay a firm foundation for the accomplishment of the original purposes of residency law in the modern world. Furthermore, the theoretical problems involved -constitutional exposition, common law analysis, statutory construction, and governmental policy- need to be synthesized into a system that is easily implemented by the Secretary of State, easily applied by local boards of election, and finally, easily understood by all new registrants for voting in Ohio. This article seeks to solve these problems in the soundest possible manner as a guide to the future and proposes a method of implementing them for boards of election and the general public

Hydrogen Absorption Properties of Metal-Ethylene Complexes

Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt % hydrogen for n=1 and 2, respectively. Here we extend this study to include a large number of other metals and different isomeric structures. We obtained interesting results for light metals such as Li. The ethylene molecule is able to complex with two Li atoms with a binding energy of 0.7 eV/Li which then binds up to two H2 molecules per Li with a binding energy of 0.24 eV/H2 and absorption capacity of 16 wt %, a record high value reported so far. The stability of the proposed metal-ethylene complexes was tested by extensive calculations such as normal-mode analysis, finite temperature first-principles molecular dynamics (MD) simulations, and reaction path calculations. The phonon and MD simulations indicate that the proposed structures are stable up to 500 K. The reaction path calculations indicate about 1 eV activation barrier for the TM2-ethylene complex to transform into a possible lower energy configuration where the ethylene molecule is dissociated. Importantly, no matter which isometric configuration the TM2-ethylene complex possesses, the TM atoms are able to bind multiple hydrogen molecules with suitable binding energy for room temperature storage. These results suggest that co-deposition of ethylene with a suitable precursor of TM or Li into nanopores of light-weight host materials may be a very promising route to discovering new materials with high-capacity hydrogen absorption properties

Linear and Non-Linear Causality Tests of Stock Price and Real Exchange Rate Interactions in Turkey

The purpose of this study is to determine whether there is a causality relationship between stock price and real exchange rates in Turkey. Within this context, the study employs monthly data for real exchange rates based on consumer price index and BIST 100 index as representing stock prices that cover the periods from January 2005 to August 2017. On the other side, Granger causality test, Toda-Yamamoto causality analysis and Diks and Panchenko nonlinear causality test used for this purpose. As a result, Linear Granger causality, Toda-Yamamoto and Nonlinear Granger causality tests reveal that there is a casual relationship between real exchange rate and stock price in Turkish economy for the period of 2005:01 - 2017:08 and the direction of the causality is from stock price to exchange rate. This evidence can be interpreted as the changes in stock prices may strongly have influences on the success of foreign exchange rate policies