Oxygen impurities in NiAl: Relaxation effects

We have used a full-potential linear muffin-tin orbital method to calculate the effects of oxygen impurities on the electronic structure of NiAl. Using the supercell method with a 16-atom supercell we have investigated the cases where an oxygen atom is substitutionally placed at either a nickel or an aluminum site. Full relaxation of the atoms within the supercell was allowed. We found that oxygen prefers to occupy a nickel site over an aluminum site with a site selection energy of 138 mRy (21,370 K). An oxygen atom placed at an aluminum site is found to cause a substantial relaxation of its nickel neighbors away from it. In contrast, this steric repulsion is hardly present when the oxygen atom occupies the nickel site and is surrounded by aluminum neighbors. We comment on the possible relation of this effect to the pesting degradation phenomenon (essentially spontaneous disintegration in air) in nickel aluminides.Comment: To appear in Phys. Rev. B (Aug. 15, 2001

Tracking the effects of rigidity percolation down to the liquid state: relaxational dynamics of binary chalcogen melts

4 pags. ; 4 figs.The stochastic dynamics of binary liquids with formula AxB1-x, x=0–0.4 is investigated by neutron spin-echo spectroscopy. These compositions comprise samples of varying chemical connectivity, ranging from twofold-coordinated liquid Se to higher average coordinated As2S3. The parameters giving the temperature dependence of the relaxation patterns show a quasilinear dependence on the average coordination number. The results thus extend the validity of the rigidity concept into the normal liquid state and emphasize the role played by the fine details of atomic bonding on the dynamics at 10 ps–1 ns scales.Work supported in part by Grant No. MAT2007-65711-C-4-01, MEC, Spain.Peer reviewe

A closer look at the uncertainty relation of position and momentum

We consider particles prepared by the von Neumann-L\"uders projection. For those particles the standard deviation of the momentum is discussed. We show that infinite standard deviations are not exceptions but rather typical. A necessary and sufficient condition for finite standard deviations is given. Finally, a new uncertainty relation is derived and it is shown that the latter cannot be improved.Comment: 3 pages, introduction shortened, content unchange

Electronic structure of the strongly hybridized ferromagnet CeFe2

We report on results from high-energy spectroscopic measurements on CeFe2, a system of particular interest due to its anomalous ferromagnetism with an unusually low Curie temperature and small magnetization compared to the other rare earth-iron Laves phase compounds. Our experimental results indicate very strong hybridization of the Ce 4f states with the delocalized band states, mainly the Fe 3d states. In the interpretation and analysis of our measured spectra, we have made use of two different theoretical approaches: The first one is based on the Anderson impurity model, with surface contributions explicitly taken into account. The second method consists of band-structure calculations for bulk CeFe2. The analysis based on the Anderson impurity model gives calculated spectra in good agreement with the whole range of measured spectra, and reveals that the Ce 4f -- Fe 3d hybridization is considerably reduced at the surface, resulting in even stronger hybridization in the bulk than previously thought. The band-structure calculations are ab initio full-potential linear muffin-tin orbital calculations within the local-spin-density approximation of the density functional. The Ce 4f electrons were treated as itinerant band electrons. Interestingly, the Ce 4f partial density of states obtained from the band-structure calculations also agree well with the experimental spectra concerning both the 4f peak position and the 4f bandwidth, if the surface effects are properly taken into account. In addition, results, notably the partial spin magnetic moments, from the band-structure calculations are discussed in some detail and compared to experimental findings and earlier calculations.Comment: 10 pages, 8 figures, to appear in Phys. Rev. B in December 200

Current-induced cooling phenomenon in a two-dimensional electron gas under a magnetic field

We investigate the spatial distribution of temperature induced by a dc current in a two-dimensional electron gas (2DEG) subjected to a perpendicular magnetic field. We numerically calculate the distributions of the electrostatic potential phi and the temperature T in a 2DEG enclosed in a square area surrounded by insulated-adiabatic (top and bottom) and isopotential-isothermal (left and right) boundaries (with phi_{left} < phi_{right} and T_{left} =T_{right}), using a pair of nonlinear Poisson equations (for phi and T) that fully take into account thermoelectric and thermomagnetic phenomena, including the Hall, Nernst, Ettingshausen, and Righi-Leduc effects. We find that, in the vicinity of the left-bottom corner, the temperature becomes lower than the fixed boundary temperature, contrary to the naive expectation that the temperature is raised by the prevalent Joule heating effect. The cooling is attributed to the Ettingshausen effect at the bottom adiabatic boundary, which pumps up the heat away from the bottom boundary. In order to keep the adiabatic condition, downward temperature gradient, hence the cooled area, is developed near the boundary, with the resulting thermal diffusion compensating the upward heat current due to the Ettingshausen effect.Comment: 25 pages, 7 figure

Neutron scattering from amorphous, disordered and nanocrystalline materials

The author has described the power of neutron diffraction and inelastic scattering techniques for determining the structure and dynamics of disordered systems, using the archetypal glass SiO{sub 2} as a detailed example. Of course the field of amorphous and disordered systems contains a much greater variety of types of materials exhibiting a wide range of possible types of disorder. The author gives a brief review of the varieties of order and disorder exhibited by condensed matter

Detailed electronic structure studies on superconducting MgB2_2 and related compounds

In order to understand the unexpected superconducting behavior of MgB$_2$ compound we have made electronic structure calculations for MgB$_2$ and closely related systems. Our calculated Debye temperature from the elastic properties indicate that the average phonon frequency is very large in MgB$_2$ compared with other superconducting intermetallics and the exceptionally high $T_c$ in this material can be explained through BCS mechanism only if phonon softening occurs or the phonon modes are highly anisotropic. We identified a doubly-degenerate quasi-two dimensional key-energy band in the vicinity of $E_{F}$ along $\Gamma$-A direction of BZ which play an important role in deciding the superconducting behavior of this material. Based on this result, we have searched for similar kinds of electronic feature in a series of isoelectronic compounds such as BeB$_2$, CaB$_2$, SrB$_2$, LiBC and MgB$_2$C$_2$ and found that MgB$_2$C$_2$ is one potential material from the superconductivity point of view. There are contradictory experimental results regarding the anisotropy in the elastic properties of MgB$_2$ ranging from isotropic, moderately anisotropic to highly anisotropic. In order to settle this issue we have calculated the single crystal elastic constants for MgB$_2$ by the accurate full-potential method and derived the directional dependent linear compressibility, Young's modulus, shear modulus and relevant elastic properties. We have observed large anisotropy in the elastic properties. Our calculated polarized optical dielectric tensor shows highly anisotropic behavior even though it possesses isotropic transport property. MgB$_2$ possesses a mixed bonding character and this has been verified from density of states, charge density and crystal orbital Hamiltonian population analyses

Limits on Production of Magnetic Monopoles Utilizing Samples from the DO and CDF Detectors at the Tevatron

We present 90% confidence level limits on magnetic monopole production at the Fermilab Tevatron from three sets of samples obtained from the D0 and CDF detectors each exposed to a proton-antiproton luminosity of $\sim175 {pb}^{-1}$ (experiment E-882). Limits are obtained for the production cross-sections and masses for low-mass accelerator-produced pointlike Dirac monopoles trapped and bound in material surrounding the D0 and CDF collision regions. In the absence of a complete quantum field theory of magnetic charge, we estimate these limits on the basis of a Drell-Yan model. These results (for magnetic charge values of 1, 2, 3, and 6 times the minimum Dirac charge) extend and improve previously published bounds.Comment: 18 pages, 17 figures, REVTeX

Neutron and X-ray scattering experiments on lithium polymer electrolytes

The authors are carrying out structural, dynamical and transport measurements of lithium polymer electrolytes, in order to provide information needed to improve the performance of secondary lithium battery systems. Microscopically, they behave as liquids under conditions of practical interest. Development of batteries based on these materials has focused on rechargeable systems with intercalation/insertion cathodes and lithium or lithium-containing materials as anodes. The electrolytes are generally composites of a polyethylene oxide (PEO) or another modified polyether and a salt such as LiClO{sub 4}, LiAsF{sub 6} or LiCF{sub 3}SO{sub 3}. Research on electrolyte materials for lithium batteries has focused on synthesis, characterization, and development of practical devices. Some characterization work has been carried out to determine the properties of the ion polymer and ion interactions, principally through spectroscopic, thermodynamic and transport measurements. It is generally believed that ionic conduction is a property of the amorphous phase of these materials. It is also believed that ion association, ion polymer interactions and local relaxations of the polymer strongly influence the ionic mobility. However, much about the nature of the charge carriers, the ion association processes, and the ion polymer interactions and the role that these play in the ionic conductivity of the electrolytes remains unknown. The authors have initiated a combined experimental and theoretical study of the structure and dynamics of lithium polymer electrolytes. They plan to investigate the effects of the polymer host on ion solvation and the attendant effects of ion pairing, which affect the ionic transport in these systems

Spin, charge and orbital ordering in ferrimagnetic insulator YBaMn2_2O5_5

The oxygen-deficient (double) perovskite YBaMn$_2$O$_5$, containing corner-linked MnO$_5$ square pyramids, is found to exhibit ferrimagnetic ordering in its ground state. In the present work we report generalized-gradient-corrected, relativistic first-principles full-potential density-functional calculations performed on YBaMn$_2$O$_5$ in the nonmagnetic, ferromagnetic and ferrimagnetic states. The charge, orbital and spin orderings are explained with site-, angular momentum- and orbital-projected density of states, charge-density plots, electronic structure and total energy studies. YBaMn$_2$O$_5$ is found to stabilize in a G-type ferrimagnetic state in accordance with experimental results. The experimentally observed insulating behavior appears only when we include ferrimagnetic ordering in our calculation. We observed significant optical anisotropy in this material originating from the combined effect of ferrimagnetic ordering and crystal field splitting. In order to gain knowledge about the presence of different valence states for Mn in YBaMn$_2$O$_5$ we have calculated $K$-edge x-ray absorption near-edge spectra for the Mn and O atoms. The presence of the different valence states for Mn is clearly established from the x-ray absorption near-edge spectra, hyperfine field parameters and the magnetic properties study. Among the experimentally proposed structures, the recently reported description based on $P$4/$nmm$ is found to represent the stable structure