Temperature dependence of electron-phonon interactions in vanadium

First-principles calculations were used to study the Fermi surface of body-centered cubic vanadium at elevated temperatures. Supercell calculations accounted for effects of thermal atom displacements on band energies, and band unfolding was used to project the spectral weight of the electron states into the Brillouin zone of a standard bcc unit cell. An electronic topological transition (ETT, or Lifshitz transition) occurred near the Γ point with increasing temperature, but the large thermal smearings from the atomic disorder and the Fermi-Dirac distribution reduced the effect of this ETT on the electron-phonon interactions. The phonon dispersions showed thermal stiffening of their Kohn anomalies near the Γ point and of the longitudinal N phonon mode. In general the effects of the ETT were overcome by the thermal smearing of the Fermi surface that reduces the spanning vector densities for anomalous phonon modes

Semiquantitative Infrared Analysis of Diketones and Anhydrides in a Reaction Mixture

The ozonolysis of a hydroxymethylene ketone yields a mixture of diketone and anhydride. Treatment of hydroxymethylene camphor with ozone affords, in addition to the expected camphor quinone, a surprisingly large amount of camphoric anhydride (56%) via Baeyer-Villager reaction. Use of infrared absorption to analyze the relative amounts of camphor quinone and camphoric anhydride in a reaction mixture was studied by comparing peak heights of their carbonyl stretching bands

Exploring water adsorption on isoelectronically doped graphene using alchemical derivatives

The design and production of novel 2-dimensional materials has seen great progress in the last decade, prompting further exploration of the chemistry of such materials. Doping and hydrogenating graphene is an experimentally realised method of changing its surface chemistry, but there is still a great deal to be understood on how doping impacts on the adsorption of molecules. Developing this understanding is key to unlocking the potential applications of these materials. High throughput screening methods can provide particularly effective ways to explore vast chemical compositions of materials. Here, alchemical derivatives are used as a method to screen the dissociative adsorption energy of water molecules on various BN doped topologies of hydrogenated graphene. The predictions from alchemical derivatives are assessed by comparison to density functional theory. This screening method is found to predict dissociative adsorption energies that span a range of more than 2 eV, with a mean absolute error $<0.1$ eV. In addition, we show that the quality of such predictions can be readily assessed by examination of the Kohn-Sham highest occupied molecular orbital in the initial states. In this way, the root mean square error in the dissociative adsorption energies of water is reduced by almost an order of magnitude (down to $\sim0.02$ eV) after filtering out poor predictions. The findings point the way towards a reliable use of first order alchemical derivatives for efficient screening procedures

Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type

Calculations employing the local density approximation combined with static and dynamical mean-field theories (LDA+U and LDA+DMFT) indicate that the metal-insulator transition observed at 32 GPa in paramagnetic LaMnO3 at room temperature is not a Mott-Hubbard transition, but is caused by orbital splitting of the majority-spin eg bands. For LaMnO3 to be insulating at pressures below 32 GPa, both on-site Coulomb repulsion and Jahn-Teller distortion are needed.Comment: 4 pages, 3 figure

Soft Color Enhancement of the Production of J/psi's by Neutrinos

We calculate the production of J/psi mesons by neutrino-nucleon collisions in fixed target experiments. Soft color, often referred to as color evaporation effects, enhance production cross sections due to the contribution of color octet states. Though still small, J/\psi production may be observable in present and future experiments like NuTeV and muon colliders.Comment: 7 pages, Revtex, 4 postscript figures, uses epsfig.st

A sub-product construction of Poincare-Einstein metrics

Given any two Einstein (pseudo-)metrics, with scalar curvatures suitably related, we give an explicit construction of a Poincar\'e-Einstein (pseudo-)metric with conformal infinity the conformal class of the product of the initial metrics. We show that these metrics are equivalent to ambient metrics for the given conformal structure. The ambient metrics have holonomy that agrees with the conformal holonomy. In the generic case the ambient metric arises directly as a product of the metric cones over the original Einstein spaces. In general the conformal infinity of the Poincare metrics we construct is not Einstein, and so this describes a class of non-conformally Einstein metrics for which the (Fefferman-Graham) obstruction tensor vanishes.Comment: 23 pages Minor correction to section 5. References update

A note on the sign (unit root) ambiguities of Gauss sums in index 2 and 4 cases

Recently, the explicit evaluation of Gauss sums in the index 2 and 4 cases have been given in several papers (see [2,3,7,8]). In the course of evaluation, the sigh (or unit root) ambiguities are unavoidably occurred. This paper presents another method, different from [7] and [8], to determine the sigh (unit root) ambiguities of Gauss sums in the index 2 case, as well as the ones with odd order in the non-cyclic index 4 case. And we note that the method in this paper are more succinct and effective than [8] and [7]