Soft phonon modes in rutile TiO2_2

The lattice dynamics of TiO$_2$ in the rutile crystal structure was studied by a combination of thermal diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. We experimentally confirm the existence of an anomalous soft transverse acoustic mode with energy minimum at q = (1/2 1/2 1/4). The phonon energy landscape of this particular branch is reported and compared to the calculation. The harmonic calculation underestimates the phonon energies but despite this the shape of both the energy landscape and the scattering intensities are well reproduced. We find a significant temperature dependence in energy of this transverse acoustic mode over an extended region in reciprocal space which is in line with a substantially anharmonic mode potential-energy surface. The reported low energy branch is quite different from the ferroelectric mode that softens at the Brillouin zone center and may help explain anomalous convergence behavior in calculating TiO$_2$ surface properties

A likely role for anoxygenic photosynthetic microbes in the formation of ancient stromatolites

Although cyanobacteria are the dominant primary producers in modern stromatolites and other microbialites, the oldest stromatolites pre-date geochemical evidence for oxygenic photosynthesis and cyanobacteria in the rock record. As a step towards the development of laboratory models of stromatolite growth, we tested the potential of a metabolically ancient anoxygenic photosynthetic bacterium to build stromatolites. This organism, Rhodopseudomonas palustris, stimulates the precipitation of calcite in solutions already highly saturated with respect to calcium carbonate, and greatly facilitates the incorporation of carbonate grains into proto-lamina (i.e. crusts). The appreciable stimulation of the growth of proto-lamina by a nonfilamentous anoxygenic microbe suggests that similar microbes may have played a greater role in the formation of Archean stromatolites than previously assumed

Multiscale modelling and simulation, 13th international workshop

Multiscale Modelling and Simulation (MMS) is a cornerstone in the today's research in computational science. Simulations containing multiple models, with each model operating at a different temporal or spatial scale, are a challenging setting that frequently require innovative approaches in areas such as scale bridging, code deployment, error quantification, and scientific analysis. The aim of the MMS workshop is to encourage and consolidate the progress in this multidisciplinary research field, both in the areas of the scientific applications and the underlying infrastructures that enable these applications. Here we briefly introduce the scope of the workshop and highlight some of the key aspects of this year's submissions

Phonon surface mapping of graphite: disentangling quasi--degenerate phonon dispersions

The two-dimensional mapping of the phonon dispersions around the $K$ point of graphite by inelastic x-ray scattering is provided. The present work resolves the longstanding issue related to the correct assignment of transverse and longitudinal phonon branches at $K$. We observe an almost degeneracy of the three TO, LA and LO derived phonon branches and a strong phonon trigonal warping. Correlation effects renormalize the Kohn anomaly of the TO mode, which exhibits a trigonal warping effect opposite to that of the electronic band structure. We determined the electron--phonon coupling constant to be 166$\rm(eV/\AA)^2$ in excellent agreement to $GW$ calculations. These results are fundamental for understanding angle-resolved photoemission, double--resonance Raman and transport measurements of graphene based systems

The phonon dispersion of graphite by inelastic x-ray scattering

We present the full in-plane phonon dispersion of graphite obtained from inelastic x-ray scattering, including the optical and acoustic branches, as well as the mid-frequency range between the $K$ and $M$ points in the Brillouin zone, where experimental data have been unavailable so far. The existence of a Kohn anomaly at the $K$ point is further supported. We fit a fifth-nearest neighbour force-constants model to the experimental data, making improved force-constants calculations of the phonon dispersion in both graphite and carbon nanotubes available.Comment: 7 pages; submitted to Phys. Rev.

Conformity of spin fluctuations in alkali-metal iron selenide superconductors inferred from the observation of a magnetic resonant mode in K(x)Fe(2-y)Se(2)

Spin excitations stemming from the metallic phase of the ferrochalcogenide superconductor K(0.77)Fe(1.85)Se(2) (T_c=32 K) were mapped out in the ab plane by means of the time-of-flight neutron spectroscopy. We observed a magnetic resonant mode at Q_res=(1/2 1/4), whose energy and in-plane shape are almost identical to those in the related compound Rb(0.8)Fe(1.6)Se(2). This lets us infer that there is a unique underlying electronic structure of the bulk superconducting phase K(x)Fe(2)Se(2), which is universal for all alkali-metal iron selenide superconductors and stands in contrast to the doping-tunable phase diagrams of the related iron pnictides. Furthermore, the spectral weight of the resonance on the absolute scale, normalized to the volume fraction of the superconducting phase, is several times larger than in optimally doped BaFe(2-x)Co(x)As(2). We also found no evidence for any additional low-energy branches of spin excitations away from Q_res. Our results provide new input for theoretical models of the spin dynamics in iron based superconductors