Magnetic tight-binding and the iron-chromium enthalpy anomaly

We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density having a trial input magnetic moment leads to the Stoner--Slater rigid band model. We employ a simple set of tight-binding parameters that accurately describes electronic structure and energetics, and show these to be transferable between first row transition metals and their alloys. We make a number of calculations of the electronic structure of dilute Cr impurities in Fe which we compare with results using the local spin density approximation. The rigid band model provides a powerful means for interpreting complex magnetic configurations in alloys; using this approach we are able to advance a simple and readily understood explanation for the observed anomaly in the enthalpy of mixing.Comment: Submitted to Phys Rev

Testing the black disk limit in pppp collisions at very high energy

We use geometric scaling invariant quantities to measure the approach, or not, of the imaginary and real parts of the elastic scattering amplitude, to the black disk limit, in $pp$ collisions at very high energy.Comment: 11 pages, 4 figure

Preantral follicle population and distribution in the horse ovary.

Characterization of the ovarian preantral follicle population is a necessary step to improve understanding of folliculogenesis and ovarian physiology. Therefore, in the present study, the preantral follicle population in the equine ovary in young and old mares was investigated according to follicular morphology, follicular class, distance from the geometric center using ovarian maps, and follicular density within ovarian portions (lateral vs intermediary) and regions (dorsal vs ventral). Ovaries were collected from an abattoir and histologically processed for evaluation, and the follicle population was calculated. Overall, in the current detailed study, a higher preantral follicle population per mare ovary (mean: 82,206 ± 50,022; range: 1477 to 773,091) than originally reported was identified. Additionally, a mare age effect was observed in the follicle population (young: 152,664 vs old: 11,750) and the spatial distribution of morphologically normal and abnormal follicles and the density and population of follicular classes. These results demonstrate that, in addition to the preantral follicle population in the mare ovary being comparable to that of other species, the location and spatial distribution of these follicles is dynamic and varies depending on mare age and follicle status (i.e. morphology and developmental stage). The characterization of the distribution and population of preantral follicles in the mare ovary provided by this study can potentially aid in improving reproductive studies and assisted reproductive techniques and may expand the understanding of mechanisms involving ovarian plasticity and follicular migration. LAY SUMMARY: Knowledge of the distribution and population of immature eggs within follicles (preantral follicles) in the ovaries of mares can improve approaches to assisted reproductive techniques and fertility preservation. As the existing research on horse preantral follicle population was focused solely on large follicles, the present study provides an updated investigation of small and large preantral follicles in the mare, showing that the population is similar to those in other species. This study also shows that the way these follicles are distributed in the ovary varies depending on age and follicle characteristics. Results from this study may help to highlight which areas of the mare ovary should be looked at to find samples of good-quality follicles

One Body Density Matrix, Natural Orbits and Quasi Hole States in 16O and 40Ca

The one body density matrix, momentum distribution, natural orbits and quasi hole states of 16O and 40Ca are analyzed in the framework of the correlated basis function theory using state dependent correlations with central and tensor components. Fermi hypernetted chain integral equations and single operator chain approximation are employed to sum cluster diagrams at all orders. The optimal trial wave function is determined by means of the variational principle and the realistic Argonne v8' two-nucleon and Urbana IX three-nucleon interactions. The correlated momentum distributions are in good agreement with the available variational Monte Carlo results and show the well known enhancement at large momentum values with respect to the independent particle model. Diagonalization of the density matrix provides the natural orbits and their occupation numbers. Correlations deplete the occupation number of the first natural orbitals by more than 10%. The first following ones result instead occupied by a few percent. Jastrow correlations lower the spectroscopic factors of the valence states by a few percent (~1-3%) and an additional ~8-12% depletion is provided by tensor correlations. It is confirmed that short range correlations do not explain the spectroscopic factors extracted from (e,e'p) experiments. 2h-1p perturbative corrections in the correlated basis are expected to provide most of the remaining strength, as in nuclear matter.Comment: 25 pages, 9 figures. Submitted to Phys.Rev.

Origin of magnetoelectric behavior in BiFeO3_3

The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including strong correlation effect in the calculation. Moreover, the experimentally-observed elongation of cubic perovskite-like lattice along the [111] direction is correctly reproduced. At high pressure we predicted a pressure-induced structural transition and the total energy calculations at expanded lattice show two lower energy ferroelectric phases, closer in energy to the ground state phase. Band-structure calculations show that BiFeO$_3$ will be an insulator in A- and G-type antiferromagnetic phases and a metal in other magnetic configurations. Chemical bonding in BiFeO$_3$ has been analyzed using various tools and electron localization function analysis shows that stereochemically active lone-pair electrons at the Bi sites are responsible for displacements of the Bi atoms from the centro-symmetric to the noncentrosymmetric structure and hence the ferroelectricity. A large ferroelectric polarization (88.7 $\mu$C/cm$^{2}$) is predicted in accordance with recent experimental findings. The net polarization is found to mainly ($>$ 98%) originate from Bi atoms. Moreover the large scatter in experimentally reported polarization values is due to the large anisotropy in the spontaneous polarization.Comment: 19 pages, 12 figures, 4 table

Short-range correlations in low-lying nuclear excited states

The electromagnetic transitions to various low-lying excited states of 16O, 48Ca and 208Pb are calculated within a model which considers the short-range correlations. In general the effects of the correlations are small and do not explain the required quenching to describe the data.Comment: 6 pages, 2 postscript figures, 1 tabl

Pressure Induced Topological Phase Transitions in Membranes

Some highly unusual features of a lipid-water liquid crystal are revealed by high pressure x-ray diffraction, light scattering and dilatometric studies of the lamellar (bilayer $L_{\alpha}$) to nonlamellar inverse hexagonal ($H_{II}$) phase transition. (i) The size of the unit cell of the $H_{II}$ phase increases with increasing pressure. (ii) The transition volume, $\Delta V_{bh}$, decreases and appears to vanish as the pressure is increased. (iii) The intensity of scattered light increases as $\Delta V_{bh}$ decreases. Data are presented which suggest that this increase is due to the formation of an intermediate cubic phase, as predicted by recent theoretical suggestions of the underlying universal phase sequence.Comment: 12 pages, typed using REVTEX 2.

Growth of High-Mobility Bi2Te2Se Nanoplatelets on hBN Sheets by van der Waals Epitaxy

The electrical detection of the surface states of topological insulators is strongly impeded by the interference of bulk conduction, which commonly arises due to pronounced doping associated with the formation of lattice defects. As exemplified by the topological insulator Bi2Te2Se, we show that via van der Waals epitaxial growth on thin hBN substrates the structural quality of such nanoplatelets can be substantially improved. The surface state carrier mobility of nanoplatelets on hBN is increased by a factor of about 3 compared to platelets on conventional Si/SiOx substrates, which enables the observation of well-developed Shubnikov-de Haas oscillations. We furthermore demonstrate the possibility to effectively tune the Fermi level position in the films with the aid of a back gate