Compositional disorder and its influence on the structural, electronic and magnetic properties of MgC(Ni_{1-x}Co_{x})_{3} alloys using first-principles

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR CPA) method in the atomic sphere approximation (ASA). The self-consistent calculations are used to study the changes as a function of x in the equation of state parameters, total and partial densities of states, magnetic moment and the on-site exchange interaction parameter. To study the magnetic properties as well as its volume dependence, fixed-spin moment calculations in conjunction with the phenomenological Landau theory are employed. The salient features that emerge from these calculations are (i) a concentration independent variation in the lattice parameter and bulk modulus at x~0.75 with an anomaly in the variation of the pressure derivative of bulk modulus, (ii) the fixed-spin moment based corrections to the overestimated magnetic ground state for 0.0\leq x\leq0.3 alloys, making the results consistent with the experiments, and (iii) the possibility of multiple magnetic states at x~0.75, which, however, requires further improvements in the calculations

A first-principles comparison of the electronic properties of MgC_{y}Ni_{3} and ZnC_{y}Ni_{3} alloys

First-principles, density-functional-based electronic structure calculations are employed to study the changes in the electronic properties of ZnC_{y}Ni_{3} and MgC_{y}Ni_{3} using the Korringa-Kohn-Rostoker coherent-potential approximation method in the atomic sphere approximation (KKR-ASA CPA). As a function of decreasing C at%, we find a steady decrease in the lattice constant and bulk modulus in either alloys. However, the pressure derivative of the bulk modulus displays an opposite trend. Following the Debye model, which relates the pressure derivative of the bulk modulus with the average phonon frequency of the crystal, it can thus be argued that ZnCNi_{3} and its disordered alloys posses a different phonon spectra in comparison to its MgCNi_{3} counterparts. This is further justified by the marked similarity we find in the electronic structure properties such as the variation in the density of states and the Hopfield parameters calculated for these alloys. The effects on the equation of state parameters and the density of states at the Fermi energy, for partial replacement of Mg by Zn are also discussed.Comment: 19 pages, 15 figure

Near-Infrared Properties of Metal-poor Globular Clusters in the Galactic Bulge Direction

Aims. J, H, and K' images obtained from the near-infrared imager CFHTIR on the Canada-France-Hawaii Telescope are used to derive the morphological parameters of the red giant branch (RGB) in the near-infrared color-magnitude diagrams for 12 metal-poor globular clusters in the Galactic bulge direction. Using the compiled data set of the RGB parameters for the observed 12 clusters, in addition to the previously studied 5 clusters, we discuss the properties of the RGB morphology for the clusters and compare them with the calibration relations for the metal-rich bulge clusters and the metal-poor halo clusters. Methods. The photometric RGB shape indices such as colors at fixed magnitudes of MK = MH = (-5.5, -5, -4, and -3), magnitudes at fixed colors of (J - K)o = (J - H)o = 0.7, and the RGB slope are measured from the fiducial normal points defined in the near- infrared color-magnitude diagrams for each cluster. The magnitudes of RGB bump and tip are also estimated from the differential and cumulative luminosity functions of the selected RGB stars. The derived RGB parameters have been used to examine the overall behaviors of the RGB morphology as a function of cluster metallicity. Results. The correlations between the near-infrared photometric RGB shape indices and the cluster metallicity for the programme clusters compare favorably with the previous observational calibration relations for metal-rich clusters in the Galactic bulge and the metal-poor halo clusters. The observed near-infrared magnitudes of the RGB bump and tip for the investigated clusters are also in accordance with the previous calibration relations for the Galactic bulge clusters.Comment: 12 pages, 9 figures, accepted for publication in Astronomy & Astrophysic

Local realizations of contact interactions in two- and three-body problems

Mathematically rigorous theory of the two-body contact interaction in three dimension is reviewed. Local potential realizations of this proper contact interaction are given in terms of Poschl-Teller, exponential and square-well potentials. Three body calculation is carried out for the halo nucleus 11Li using adequately represented contact interaction.Comment: submitted to Phys. Rev.

The quantum critical point in CeRhIn_5: a resistivity study

The pressure--temperature phase diagram of CeRhIn_5 has been studied under high magnetic field by resistivity measurements. Clear signatures of a quantum critical point has been found at a critical pressure of p_c = 2.5 GPa. The field induced magnetic state in the superconducting state is stable up to the highest field. At p_c the antiferromagnetic ground-state under high magnetic field collapses very rapidly. Clear signatures of p_c are the strong enhancement of the resistivity in the normal state and of the inelastic scattering term. No clear T2 temperature dependence could be found for pressures above T_c. From the analysis of the upper critical field within a strong coupling model we present the pressure dependence of the coupling parameter lambda and the gyromagnetic ratio g. No signatures of a spatially modulated order parameter could be evidenced. A detailed comparison with the magnetic field--temperature phase diagram of CeCoIn_5 is given. The comparison between CeRhIn_5 and CeCoIn_5 points out the importance to take into account the field dependence of the effective mass in the calculation of the superconducting upper critical field H_c2. It suggests also that when the magnetic critical field H_(0) becomes lower than H_c2 (0)$, the persistence of a superconducting pseudo-gap may stick the antiferromagnetism to H_c2 (0).Comment: 15 pages, 20 figures, to be published in J. Phys. Soc. Jp

Thermal Degradation of Adsorbed Bottle-Brush Macromolecules: Molecular Dynamics Simulation

The scission kinetics of bottle-brush molecules in solution and on an adhesive substrate is modeled by means of Molecular Dynamics simulation with Langevin thermostat. Our macromolecules comprise a long flexible polymer backbone with $L$ segments, consisting of breakable bonds, along with two side chains of length $N$, tethered to each segment of the backbone. In agreement with recent experiments and theoretical predictions, we find that bond cleavage is significantly enhanced on a strongly attractive substrate even though the chemical nature of the bonds remains thereby unchanged. We find that the mean bond life time decreases upon adsorption by more than an order of magnitude even for brush molecules with comparatively short side chains $N=1 \div 4$. The distribution of scission probability along the bonds of the backbone is found to be rather sensitive regarding the interplay between length and grafting density of side chains. The life time declines with growing contour length $L$ as $\propto L^{-0.17}$, and with side chain length as $\propto N^{-0.53}$. The probability distribution of fragment lengths at different times agrees well with experimental observations. The variation of the mean length $L(t)$ of the fragments with elapsed time confirms the notion of the thermal degradation process as a first order reaction.Comment: 15 pages, 7 figure

Spectroscopic and Mechanistic Studies of Heterodimetallic Forms of Metallo-β-lactamase NDM-1

In an effort to characterize the roles of each metal ion in metallo-β-lactamase NDM-1, heterodimetallic analogues (CoCo-, ZnCo-, and CoCd-) of the enzyme were generated and characterized. UV–vis, 1H NMR, EPR, and EXAFS spectroscopies were used to confirm the fidelity of the metal substitutions, including the presence of a homogeneous, heterodimetallic cluster, with a single-atom bridge. This marks the first preparation of a metallo-β-lactamase selectively substituted with a paramagnetic metal ion, Co(II), either in the Zn1 (CoCd-NDM-1) or in the Zn2 site (ZnCo-NDM-1), as well as both (CoCo-NDM-1). We then used these metal-substituted forms of the enzyme to probe the reaction mechanism, using steady-state and stopped-flow kinetics, stopped-flow fluorescence, and rapid-freeze-quench EPR. Both metal sites show significant effects on the kinetic constants, and both paramagnetic variants (CoCd- and ZnCo-NDM-1) showed significant structural changes on reaction with substrate. These changes are discussed in terms of a minimal kinetic mechanism that incorporates all of the data

Quarkonium and hydrogen spectra with spin dependent relativistic wave equation

A non-linear non-perturbative relativistic atomic theory introduces spin in the dynamics of particle motion. The resulting energy levels of Hydrogen atom are exactly same as the Dirac theory. The theory accounts for the energy due to spin-orbit interaction and for the additional potential energy due to spin and spin-orbit coupling. Spin angular momentum operator is integrated into the equation of motion. This requires modification to classical Laplacian operator. Consequently the Dirac matrices and the k operator of Dirac's theory are dispensed with. The theory points out that the curvature of the orbit draws on certain amount of kinetic and potential energies affecting the momentum of electron and the spin-orbit interaction energy constitutes a part of this energy. The theory is developed for spin 1/2 bound state single electron in Coulomb potential and then further extended to quarkonium physics by introducing the linear confining potential. The unique feature of this quarkonium model is that the radial distance can be exactly determined and does not have a statistical interpretation. The established radial distance is then used to determine the wave function. The observed energy levels are used as the input parameters and the radial distance and the string tension are predicted. This ensures 100% conformance to all observed energy levels for the heavy quarkonium.Comment: 14 pages, v7: Journal reference adde

Ultralow Temperature Studies of Nanometer Size Semiconductor Devices

Contains a description on one research project.Joint Services Electronics Program DAAL03-89-C-000

Electrical properties of isotopically enriched neutron-transmutation-doped ^{70} Ge:Ga near the metal-insulator transition

We report the low temperature carrier transport properties of a series of nominally uncompensated neutron-transmutation doped (NTD) ^{70} Ge:Ga samples very close to the critical concentration N_c for the metal-insulator transition. The concentration of the sample closest to N_c is 1.0004N_c and it is unambiguously shown that the critical conductivity exponent is 0.5. Properties of insulating samples are discussed in the context of Efros and Shklovskii's variable range hopping conduction.Comment: 8 pages using REVTeX, 8 figures, published versio