High-pressure phases and transitions of the layered alkaline earth nitridosilicates SrSiN2 and BaSiN2

We investigate the high-pressure phase diagram of SrSiN2 and BaSiN2 with density-functional calculation. Searching a manifold of possible candidate structures, we propose new structural modifications of SrSiN2 and BaSiN2 attainable in high-pressure experiments. The monoclinic ground state of SrSiN2 transforms at 3 GPa into an orthorhombic BaSiN2 type. At 14 GPa a CaSiN2-type structure becomes the most stable configuration of SrSiN2. A hitherto unknown Pbcm modification is adopted at 85 GPa and, finally, at 131 GPa a LiFeO2-type structure. The higher homologue BaSiN2 transforms to a CaSiN2 type at 41 GPa and further to a Pbcm modification at 105 GPa. Both systems follow the pressure-coordination rule: the coordination environment of Si increases from tetrahedral through trigonal bipyramidal to octahedral. Some high-pressure phases are related in structure through simple group–subgroup mechanisms, indicating displacive phase transformations with low activation barriers

On the concept of pressure in quantum mechanics

Heat and work are fundamental concepts for thermodynamical systems. When these are scaled down to the quantum level they require appropriate embeddings. Here we show that the dependence of the particle spectrum on system size giving rise to a formal definition of pressure can, indeed, be correlated with an external mechanical degree of freedom, modelled as a spatial coordinate of a quantum oscillator. Under specific conditions this correlation is reminiscent of that occurring in the classical manometer.Comment: 7 pages, 3 figure

The Poisson Bracket for Poisson Forms in Multisymplectic Field Theory

We present a general definition of the Poisson bracket between differential forms on the extended multiphase space appearing in the geometric formulation of first order classical field theories and, more generally, on exact multisymplectic manifolds. It is well defined for a certain class of differential forms that we propose to call Poisson forms and turns the space of Poisson forms into a Lie superalgebra.Comment: 40 pages LaTe

Electron spin relaxation in bulk GaAs for doping densities close to the metal-to-insulator transition

We have measured the electron spin relaxation rate and the integrated spin noise power in n-doped GaAs for temperatures between 4 K and 80 K and for doping concentrations ranging from 2.7 x 10^{-15} cm^{-3} to 8.8 x 10^{-16} cm^{-3} using spin noise spectroscopy. The temperature dependent measurements show a clear transition from localized to free electrons for the lower doped samples and confirm mainly free electrons at all temperatures for the highest doped sample. While the sample at the metal-insulator-transition shows the longest spin relaxation time at low temperatures, a clear crossing of the spin relaxation rates is observed at 70 K and the highest doped sample reveals the longest spin relaxation time above 70 K.Comment: 6 pages, 4 figure

Interacting particles at a metal-insulator transition

We study the influence of many-particle interaction in a system which, in the single particle case, exhibits a metal-insulator transition induced by a finite amount of onsite pontential fluctuations. Thereby, we consider the problem of interacting particles in the one-dimensional quasiperiodic Aubry-Andre chain. We employ the density-matrix renormalization scheme to investigate the finite particle density situation. In the case of incommensurate densities, the expected transition from the single-particle analysis is reproduced. Generally speaking, interaction does not alter the incommensurate transition. For commensurate densities, we map out the entire phase diagram and find that the transition into a metallic state occurs for attractive interactions and infinite small fluctuations -- in contrast to the case of incommensurate densities. Our results for commensurate densities also show agreement with a recent analytic renormalization group approach.Comment: 8 pages, 8 figures The original paper was splitted and rewritten. This is the published version of the DMRG part of the original pape

A complex geo-scientific strategy for landslide hazard mitigation ? from airborne mapping to ground monitoring

International audienceAfter a large landslide event in Sibratsgfäll/Austria several exploration methods were evaluated on their applicability to investigate and monitor landslide areas. The resulting optimised strategy consists of the combined application of airborne electromagnetics, ground geoelectrical measurements and geoelectrical monitoring combined with hydrological and geological mapping and geotechnical modelling. Interdisciplinary communication and discussion was the primary key to assess this complicated hazard situation

Touching proteins with virtual bare hands : visualizing protein–drug complexes and their dynamics in self-made virtual reality using gaming hardware

The ability to precisely visualize the atomic geometry of the interactions between a drug and its protein target in structural models is critical in predicting the correct modifications in previously identified inhibitors to create more effective next generation drugs. It is currently common practice among medicinal chemists while attempting the above to access the information contained in three-dimensional structures by using two-dimensional projections, which can preclude disclosure of useful features. A more accessible and intuitive visualization of the three-dimensional configuration of the atomic geometry in the models can be achieved through the implementation of immersive virtual reality (VR). While bespoke commercial VR suites are available, in this work, we present a freely available software pipeline for visualising protein structures through VR. New consumer hardware, such as the HTC Vive and the Oculus Rift utilized in this study, are available at reasonable prices. As an instructive example, we have combined VR visualization with fast algorithms for simulating intramolecular motions of protein flexibility, in an effort to further improve structure-led drug design by exposing molecular interactions that might be hidden in the less informative static models. This is a paradigmatic test case scenario for many similar applications in computer-aided molecular studies and design