Structural and Magnetic Properties of Trigonal Iron

First principles calculations of the electronic structure of trigonal iron were performed using density function theory. The results are used to predict lattice spacings, magnetic moments and elastic properties; these are in good agreement with experiment for both the bcc and fcc structures. We find however, that in extracting these quantities great care must be taken in interpreting numerical fits to the calculated total energies. In addition, the results for bulk iron give insight into the properties of thin iron films. Thin films grown on substrates with mismatched lattice constants often have non-cubic symmetry. If they are thicker than a few monolayers their electronic structure is similar to a bulk material with an appropriately distorted geometry, as in our trigonal calculations. We recast our bulk results in terms of an iron film grown on the (111) surface of an fcc substrate, and find the predicted strain energies and moments accurately reflect the trends for iron growth on a variety of substrates.Comment: 11 pages, RevTeX,4 tar'd,compressed, uuencoded Postscript figure

Wavefunction topology of two-dimensional time-reversal symmetric superconductors

We discuss the topology of the wavefunctions of two-dimensional time-reversal symmetric superconductors. We consider (a) the planar state, (b) a system with broken up-down reflection symmetry, and (c) a system with general spin-orbit interaction. We show explicitly how the relative sign of the order parameter on the two Fermi surfaces affects this topology, and clarify the meaning of the $Z_2$ classification for these topological states.Comment: only the Introduction has been modified from v

Interatomic potentials for atomistic simulations of the Ti-Al system

Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were performed by the linear augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide reasonable description of the lattice thermal expansion, demonstrating their usefulness in the molecular dynamics or Monte Carlo studies at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in gamma-TiAl calculated with the EAM potential is in a fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in gamma-TiAl are studied using the EAM potential. It is found that antisite defects strongly dominate over vacancies at all compositions around stoichiometry, indicating that gamm-TiAl is an antisite disorder compound in agreement with experimental data.Comment: 46 pages, 6 figures (Physical Review B, in press

On the magnetic stability at the surface in strongly correlated electron systems

The stability of ferromagnetism at the surface at finite temperatures is investigated within the strongly correlated Hubbard model on a semi-infinite lattice. Due to the reduced surface coordination number the effective Coulomb correlation is enhanced at the surface compared to the bulk. Therefore, within the well-known Stoner-picture of band ferromagnetism one would expect the magnetic stability at the surface to be enhanced as well. However, by taking electron correlations into account well beyond the Hartree-Fock (Stoner) level we find the opposite behavior: As a function of temperature the magnetization of the surface layer decreases faster than in the bulk. By varying the hopping integral within the surface layer this behavior becomes even more pronounced. A reduced hopping integral at the surface tends to destabilize surface ferromagnetism whereas the magnetic stability gets enhanced by an increased hopping integral. This behavior represents a pure correlation effect and can be understood in terms of general arguments which are based on exact results in the limit of strong Coulomb interaction.Comment: 6 pages, RevTeX, 4 eps figures, accepted (Phys. Rev. B), for related work and info see http://orion.physik.hu-berlin.d

The Generalized Tikhonov Regularization Method for High Order Numerical Derivatives

Numerical differentiation is a classical ill-posed problem. The generalized Tikhonov regularization method is proposed to solve this problem. The error estimates are obtained for a priori and a posteriori parameter choice rules, respectively. Numerical examples are presented to illustrate the validity and effectiveness of this method

Onset of magnetism in B2 transition metals aluminides

Ab initio calculation results for the electronic structure of disordered bcc Fe(x)Al(1-x) (0.4<x<0.75), Co(x)Al(1-x) and Ni(x)Al(1-x) (x=0.4; 0.5; 0.6) alloys near the 1:1 stoichiometry, as well as of the ordered B2 (FeAl, CoAl, NiAl) phases with point defects are presented. The calculations were performed using the coherent potential approximation within the Korringa-Kohn-Rostoker method (KKR-CPA) for the disordered case and the tight-binding linear muffin-tin orbital (TB-LMTO) method for the intermetallic compounds. We studied in particular the onset of magnetism in Fe-Al and Co-Al systems as a function of the defect structure. We found the appearance of large local magnetic moments associated with the transition metal (TM) antisite defect in FeAl and CoAl compounds, in agreement with the experimental findings. Moreover, we found that any vacancies on both sublattices enhance the magnetic moments via reducing the charge transfer to a TM atom. Disordered Fe-Al alloys are ferromagnetically ordered for the whole range of composition studied, whereas Co-Al becomes magnetic only for Co concentration >0.5.Comment: 11 pages with 9 embedded postscript figures, to be published in Phys.Rev.

Notes on dark energy interacting with dark matter and unparticle in loop quantum cosmology

We investigate the behavior of dark energy interacting with dark matter and unparticle in the framework of loop quantum cosmology. In four toy models, we study the interaction between the cosmic components by choosing different coupling functions representing the interaction. We found that there are only two attractor solutions namely dark energy dominated and dark matter dominated Universe. The other two models are unstable, as they predict either a dark energy filled Universe or one completely devoid of it.Comment: 9 pages, 10 figures. v2: Minor revisions, matches published versio

The σ\sigma pole in J/ψ→ωπ+π−J/\psi \to \omega \pi^+ \pi^-

Using a sample of 58 million $J/\psi$ events recorded in the BESII detector, the decay $J/\psi \to \omega \pi^+ \pi^-$ is studied. There are conspicuous $\omega f_2(1270)$ and $b_1(1235)\pi$ signals. At low $\pi \pi$ mass, a large broad peak due to the $\sigma$ is observed, and its pole position is determined to be $(541 \pm 39)$ - $i$ $(252 \pm 42)$ MeV from the mean of six analyses. The errors are dominated by the systematic errors.Comment: 15 pages, 6 figures, submitted to PL

Measurements of Cabibbo Suppressed Hadronic Decay Fractions of Charmed D0 and D+ Mesons

Using data collected with the BESII detector at $e^{+}e^{-}$ storage ring Beijing Electron Positron Collider, the measurements of relative branching fractions for seven Cabibbo suppressed hadronic weak decays $D^0 \to K^- K^+$, $\pi^+ \pi^-$, $K^- K^+ \pi^+ \pi^-$ and $\pi^+ \pi^+ \pi^- \pi^-$, $D^+ \to \bar{K^0} K^+$, $K^- K^+ \pi^+$ and $\pi^- \pi^+ \pi^+$ are presented.Comment: 11 pages, 5 figure

Measurements of the observed cross sections for exclusive light hadron production in e^+e^- annihilation at \sqrt{s}= 3.773 and 3.650 GeV

By analyzing the data sets of 17.3 pb$^{-1}$ taken at $\sqrt{s}=3.773$ GeV and 6.5 pb$^{-1}$ taken at $\sqrt{s}=3.650$ GeV with the BESII detector at the BEPC collider, we have measured the observed cross sections for 12 exclusive light hadron final states produced in $e^+e^-$ annihilation at the two energy points. We have also set the upper limits on the observed cross sections and the branching fractions for $\psi(3770)$ decay to these final states at 90% C.L.Comment: 8 pages, 5 figur