Evidence for short range orbital order in paramagnetic insulating (Al,V)_2O_3

The local structure of (Al_0.06V_0.94)_2O_3 in the paramagnetic insulating (PI) and antiferromagnetically ordered insulating (AFI) phase has been investigated using hard and soft x-ray absorption techniques. It is shown that: 1) on a local scale, the symmetry of the vanadium sites in both the PI and the AFI phase is the same; and 2) the vanadium 3d - oxygen 2p hybridization, as gauged by the oxygen 1s absorption edge, is the same for both phases, but distinctly different from the paramagnetic metallic phase of pure V_2O_3. These findings can be understood in the context of a recently proposed model which relates the long range monoclinic distortion of the antiferromagnetically ordered state to orbital ordering, if orbital short range order in the PI phase is assumed. The measured anisotropy of the x-ray absorption spectra is discussed in relation to spin-polarized density functional calculations.Comment: 8 pages, 5 figure

Metallo-dielectric diamond and zinc-blende photonic crystals

It is shown that small inclusions of a low absorbing metal can have a dramatic effect on the photonic band structure. In the case of diamond and zinc-blende photonic crystals, several complete photonic band gaps (CPBG's) can open in the spectrum, between the 2nd-3rd, 5th-6th, and 8th-9th bands. Unlike in the purely dielectric case, in the presence of small inclusions of a low absorbing metal the largest CPBG for a moderate dielectric constant (epsilon<=10) turns out to be the 2nd-3rd CPBG. The 2nd-3rd CPBG is the most important CPBG, because it is the most stable against disorder. For a diamond and zinc-blende structure of nonoverlapping dielectric and metallo-dielectric spheres, a CPBG begins to decrease with an increasing dielectric contrast roughly at the point where another CPBG starts to open--a kind of gap competition. A CPBG can even shrink to zero when the dielectric contrast increases further. Metal inclusions have the biggest effect for the dielectric constant 2<=epsilon<=12, which is a typical dielectric constant at near infrared and in the visible for many materials, including semiconductors and polymers. It is shown that one can create a sizeable and robust 2nd-3rd CPBG at near infrared and visible wavelengths even for a photonic crystal which is composed of more than 97% low refractive index materials (n<=1.45, i.e., that of silica glass or a polymer). These findings open the door for any semiconductor and polymer material to be used as genuine building blocks for the creation of photonic crystals with a CPBG and significantly increase the possibilities for experimentalists to realize a sizeable and robust CPBG in the near infrared and in the visible. One possibility is a construction method using optical tweezers, which is analyzed here.Comment: 25 pp, 23 figs, RevTex, to appear in Phys Rev B. For more information look at http://www.amolf.nl/research/photonic_materials_theory/moroz/moroz.htm

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.

Quasi-free photoproduction of η-mesons off 3He nuclei

Quasi-free photoproduction of η-mesons has been measured off nucleons bound in 3He nuclei for incident photon energies from the threshold region up to 1.4 GeV. The experiment was performed at the tagged photon facility of the Mainz MAMI accelerator with an almost 4π covering electromagnetic calorimeter, combining the TAPS and Crystal Ball detectors. The η-mesons were detected in coincidence with the recoil nucleons. This allowed a comparison of the production cross section off quasi-free protons and quasi-free neutrons and a full kinematic reconstruction of the final state, eliminating effects from nuclear Fermi motion. In the S11(1535) resonance peak, the data agree with the neutron/proton cross section ratio extracted from measurements with deuteron targets. More importantly, the prominent structure observed in photoproduction off quasi-free neutrons bound in the deuteron is also clearly observed. Its parameters (width, strength) are consistent with the expectations from the deuteron results. On an absolute scale the cross sections for both quasi-free protons and neutrons are suppressed with respect to the deuteron target pointing to significant nuclear final-state interaction effects

Orbital state and magnetic properties of LiV_2 O_4

LiV_2 O_4 is one of the most puzzling compounds among transition metal oxides because of its heavy fermion like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV_2 O_4 obtained from a combination of density functional theory within the local density approximation and dynamical mean-field theory (DMFT). The DMFT equations are solved by quantum Monte Carlo simulations. The trigonal crystal field splits the V 3d orbitals such that the a_{1g} and e_{g}^{pi} orbitals cross the Fermi level, with the former being slightly lower in energy and narrower in bandwidth. In this situation, the d-d Coulomb interaction leads to an almost localization of one electron per V ion in the a_{1g} orbital, while the e_{g}^{pi} orbitals form relatively broad bands with 1/8 filling. 2The theoretical high-temperature paramagnetic susceptibility chi(T) follows a Curie-Weiss law with an effective paramagnetic moment p_{eff}=1.65 in agreement with the experimental results.Comment: 11 pages, 10 figures, 2 table

Density functional method for nonequilibrium electron transport

We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is based on the density functional theory (DFT) as implemented in the well tested Siesta approach (which uses non-local norm-conserving pseudopotentials to describe the effect of the core electrons, and linear combination of finite-range numerical atomic orbitals to describe the valence states). We fully deal with the atomistic structure of the whole system, treating both the contact and the electrodes on the same footing. The effect of the finite bias (including selfconsistency and the solution of the electrostatic problem) is taken into account using nonequilibrium Green's functions. We relate the nonequilibrium Green's function expressions to the more transparent scheme involving the scattering states. As an illustration, the method is applied to three systems where we are able to compare our results to earlier ab initio DFT calculations or experiments, and we point out differences between this method and existing schemes. The systems considered are: (1) single atom carbon wires connected to aluminum electrodes with extended or finite cross section, (2) single atom gold wires, and finally (3) large carbon nanotube systems with point defects.Comment: 18 pages, 23 figure

Photoproduction of mesons off nuclei

Recent results for the photoproduction of mesons off nuclei are reviewed. These experiments have been performed for two major lines of research related to the properties of the strong interaction. The investigation of nucleon resonances requires light nuclei as targets for the extraction of the isospin composition of the electromagnetic excitations. This is done with quasi-free meson photoproduction off the bound neutron and supplemented with the measurement of coherent photoproduction reactions, serving as spin and/or isospin filters. Furthermore, photoproduction from light and heavy nuclei is a very efficient tool for the study of the interactions of mesons with nuclear matter and the in-medium properties of hadrons. Experiments are currently rapidly developing due to the combination of high quality tagged (and polarized) photon beams with state-of-the-art 4pi detectors and polarized targets

(Sub)mm Interferometry Applications in Star Formation Research

This contribution gives an overview about various applications of (sub)mm interferometry in star formation research. The topics covered are molecular outflows, accretion disks, fragmentation and chemical properties of low- and high-mass star-forming regions. A short outlook on the capabilities of ALMA is given as well.Comment: 20 pages, 7 figures, in proceedings to "2nd European School on Jets from Young Star: High Angular Resolution Observations". A high-resolution version of the paper can be found at http://www.mpia.de/homes/beuther/papers.htm

Coherent electron-phonon coupling and polaron-like transport in molecular wires

We present a technique to calculate the transport properties through one-dimensional models of molecular wires. The calculations include inelastic electron scattering due to electron-lattice interaction. The coupling between the electron and the lattice is crucial to determine the transport properties in one-dimensional systems subject to Peierls transition since it drives the transition itself. The electron-phonon coupling is treated as a quantum coherent process, in the sense that no random dephasing due to electron-phonon interactions is introduced in the scattering wave functions. We show that charge carrier injection, even in the tunneling regime, induces lattice distortions localized around the tunneling electron. The transport in the molecular wire is due to polaron-like propagation. We show typical examples of the lattice distortions induced by charge injection into the wire. In the tunneling regime, the electron transmission is strongly enhanced in comparison with the case of elastic scattering through the undistorted molecular wire. We also show that although lattice fluctuations modify the electron transmission through the wire, the modifications are qualitatively different from those obtained by the quantum electron-phonon inelastic scattering technique. Our results should hold in principle for other one-dimensional atomic-scale wires subject to Peierls transitions.Comment: 21 pages, 8 figures, accepted for publication in Phys. Rev. B (to appear march 2001

Horizontal Branch Stars: The Interplay between Observations and Theory, and Insights into the Formation of the Galaxy

We review HB stars in a broad astrophysical context, including both variable and non-variable stars. A reassessment of the Oosterhoff dichotomy is presented, which provides unprecedented detail regarding its origin and systematics. We show that the Oosterhoff dichotomy and the distribution of globular clusters (GCs) in the HB morphology-metallicity plane both exclude, with high statistical significance, the possibility that the Galactic halo may have formed from the accretion of dwarf galaxies resembling present-day Milky Way satellites such as Fornax, Sagittarius, and the LMC. A rediscussion of the second-parameter problem is presented. A technique is proposed to estimate the HB types of extragalactic GCs on the basis of integrated far-UV photometry. The relationship between the absolute V magnitude of the HB at the RR Lyrae level and metallicity, as obtained on the basis of trigonometric parallax measurements for the star RR Lyrae, is also revisited, giving a distance modulus to the LMC of (m-M)_0 = 18.44+/-0.11. RR Lyrae period change rates are studied. Finally, the conductive opacities used in evolutionary calculations of low-mass stars are investigated. [ABRIDGED]Comment: 56 pages, 22 figures. Invited review, to appear in Astrophysics and Space Scienc