Lattice dynamics and electron-phonon coupling in transition metal diborides

The phonon density-of-states of transition metal diborides TMB2 with TM = Ti, V, Ta, Nb and Y has been measured using the technique of inelastic neutron scattering. The experimental data are compared with ab initio density functional calculations whereby an excellent agreement is registered. The calculations thus can be used to obtain electron-phonon spectral functions within the isotropic limit. A comparison to similar data for MgB2 and AlB2 which were subject of prior publications as well as parameters important for the superconducting properties are part of the discussion.Comment: 4 pages, 3 figure

Electronic and optical properties of LiBC

LiBC, a semiconducting ternary borocarbide constituted of the lightest elements only, has been synthesized and characterized by x-ray powder diffraction, dielectric spectroscopy, and conductivity measurements. Utilizing an infrared microscope the phonon spectrum has been investigated in single crystals. The in-plane B-C stretching mode has been detected at 150 meV, noticeably higher than in AlB2, a non-superconducting isostructural analog of MgB2. It is this stretching mode, which reveals a strong electron-phonon coupling in MgB2, driving it into a superconducting state below 40 K, and is believed to mediate predicted high-temperature superconductivity in hole-doped LiBC [H. Rosner, A. Kitaigorodsky, and W. E. Pickett, Phys. Rev. Lett. 88, 127001 (2002)].Comment: 4 pages, 4 figure

Phonon dispersion and electron-phonon coupling in MgB_2 and AlB_2

We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB_2 and the isostructural AlB_2 within the framework of density functional perturbation theory using a mixed-basis pseudopotential method. Complete phonon dispersion curves and Eliashberg functions \alpha^2F are calculated for both systems. We also report on Raman measurements, which support the theoretical findings. The calculated generalized density-of-states for MgB_2 is in excellent agreement with recent neutron-scattering experiments. The main differences in the calculated phonon spectra and \alpha^2F are related to high frequency in-plane boron vibrations. As compared to AlB_2, they are strongly softened in MgB_2 and exhibit an exceptionally strong coupling to electronic states at the Fermi energy. The total coupling constants are \lambda_{MgB_2}=0.73 and \lambda_{AlB_2}=0.43. Implications for the superconducting transition temperature are briefly discussed.Comment: 10 pages, 4 figures, to appear in Phys. Rev. Let

High frequency longitudinal and transverse dynamics in water

High-resolution, inelastic x-ray scattering measurements of the dynamic structure factor S(Q,\omega) of liquid water have been performed for wave vectors Q between 4 and 30 nm^-1 in distinctly different thermodynamic conditions (T= 263 - 420 K ; at, or close to, ambient pressure and at P = 2 kbar). In agreement with previous inelastic x-ray and neutron studies, the presence of two inelastic contributions (one dispersing with Q and the other almost non-dispersive) is confirmed. The study of their temperature- and Q-dependence provides strong support for a dynamics of liquid water controlled by the structural relaxation process. A viscoelastic analysis of the Q-dispersing mode, associated with the longitudinal dynamics, reveals that the sound velocity undergoes the complete transition from the adiabatic sound velocity (c_0) (viscous limit) to the infinite frequency sound velocity (c_\infinity) (elastic limit). On decreasing Q, as the transition regime is approached from the elastic side, we observe a decrease of the intensity of the second, weakly dispersing feature, which completely disappears when the viscous regime is reached. These findings unambiguously identify the second excitation to be a signature of the transverse dynamics with a longitudinal symmetry component, which becomes visible in the S(Q,\omega) as soon as the purely viscous regime is left.Comment: 28 pages, 12 figure

Effects of Al doping on the structural and electronic properties of Mg(1-x)Al(x)B2

We have studied the structural and electronic properties of Mg(1-x)Al(x)B2 within the Virtual Crystal Approximation (VCA) by means of first-principles total-energy calculations. Results for the lattice parameters, the electronic band structure, and the Fermi surface as a function of Al doping for 0<x<0.6 are presented. The ab initio VCA calculations are in excellent agreement with the experimentally observed change in the lattice parameters of Al doped MgB2. The calculations show that the Fermi surface associated with holes a the boron planes collapses gradually with aluminum doping and vanishes for x=0.56. In addition, an abrupt topological change in the sigma-band Fermi surface was found for x=0.3. The calculated hole density correlates closely with existing experimental data for Tc(x), indicating that the observed loss of superconductivity in Mg(1-x)Al(x)B2 is a result of hole bands filling.Comment: 4 pages (revtex) and 4 figures (postscript

Phonon spectrum and soft-mode behavior of MgCNi_3

Temperature dependent inelastic neutron-scattering measurements of the generalized phonon density-of-states for superconducting MgCNi_3, T_c=8 K, give evidence for a soft-mode behavior of low-frequency Ni phonon modes. Results are compared with ab initio density functional calculations which suggest an incipient lattice instability of the stoichiometric compound with respect to Ni vibrations orthogonal to the Ni-C bond direction.Comment: 4 pages, 5 figure

Increased Sensitivity to Possible Muonium to Antimuonium Conversion

A new experimental search for muonium-antimuonium conversion was conducted at the Paul Scherrer Institute, Villigen, Switzerland. The preliminary analysis yielded one event fulfilling all required criteria at an expected background of 1.7(2) events due to accidental coincidences. An upper limit for the conversion probability in 0.1 T magnetic field is extracted as $8 \cdot 10^{-11}$ (90% CL).Comment: 2 figure

ROTATIONAL-DYNAMICS OF SOLID C-70 - A NEUTRON-SCATTERING STUDY

PMID: 10011126PMID: 10011126 This work at the University of Sussex at supported by the Science and Engineering Research Council, U.K.PMID: 10011126 This work at the University of Sussex at supported by the Science and Engineering Research Council, U.K.PMID: 10011126 This work at the University of Sussex at supported by the Science and Engineering Research Council, U.K.We report the results of neutron-diffraction and low-energy neutron-inelastic-scattering experiments on high-purity solid C-70 between 10 and 640 K. Thermal hysteresis effects are found to accompany structural changes both on cooling and on heating. The observed diffuse scattering intensity does not change with temperature. At 10 K broad librational peaks are observed at 1.82(16) meV [full width at half maximum=1.8(5) meV]. The peaks soften and broaden further with increasing temperature. At and above room temperature, they collapse into a single quasielastic line. At 300 K, the diffusive reorientational motion appears to be somewhat anisotropic, becoming less so with increasing temperature. An isotropic rotational diffusion model, in which the motions of adjacent molecules are uncorrelated, describes well the results at 525 K. The temperature dependence of the rotational diffusion constants is consistent with a thermally activated process having an activation energy of 32(7) meV.This work at the University of Sussex at supported by the Science and Engineering Research Council, U.K