Composition Dependence of the Structure and Electronic Properties of Liquid Ga-Se Alloys Studied by Ab Initio Molecular Dynamics Simulation

Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated equilibrium structure of GaSe crystal agrees well with available experimental data. The neutron-weighted liquid structure factors calculated from the simulations are in reasonable agreement with recent neutron diffraction measurements. Simulation results for the partial radial distribution functions show that the liquid structure is closely related to that of the crystals. A close similarity between solid and liquid is also found for the electronic density of states and charge density. The calculated electronic conductivity decreases strongly with increasing Se content, in accord with experimental measurements.Comment: REVTeX, 8 pages and 12 uuencoded PostScript figures, submitted to Phys. Rev. B. corresponding author: [email protected]

Angle-resolved photoemission study and first principles calculation of the electronic structure of GaTe

The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin zone has been determined experimentally by angle-resolved photoelectron spectroscopy. Along these directions, the calculated valence-band structure is in good concordance with the valence-band dispersion obtained by these measurements. It has been established that GaTe is a direct-gap semiconductor with the band gap located at the Z point, that is, at Brillouin zone border in the direction perpendicular to the layers. The valence-band maximum shows a marked \textit{p}-like behavior, with a pronounced anion contribution. The conduction band minimum arises from states with a comparable \textit{s}- \textit{p}-cation and \textit{p}-anion orbital contribution. Spin-orbit interaction appears to specially alter dispersion and binding energy of states of the topmost valence bands lying at $\Gamma$. By spin-orbit, it is favored hybridization of the topmost \textit{p}$_z$-valence band with deeper and flatter \textit{p$_x$}-\textit{p$_y$} bands and the valence-band minimum at $\Gamma$ is raised towards the Fermi level since it appears to be determined by the shifted up \textit{p$_x$}-\textit{p$_y$} bands.Comment: 7 text pages, 6 eps figures, submitted to PR

Desistance from crime and probation supervision: Comparing experiences of English and French probationers

This research compares how English and French desisters experience and perceive probation supervision. In this qualitative study, desisters of both countries were interviewed to collect narratives of change within the context of punishment in the community. The aim of this research was to explore and compare the role of probation in desistance processes, in different national, socio-economic, and criminal justice settings. The findings demonstrate similarities in perceptions of probation officers as people with resources. Differences emerged in the types of resources engaged with and the perceived punitiveness of mandatory supervision

Interface formation in silicon by cesium bombardment

info:eu-repo/semantics/publishe

Dataset for "Lessons on textile history and fibre durability from a 4,000-year-old Egyptian flax yarn"

Datasets have been organised based on the various experimental techniques (e.g. AFM, IRTF/FTIR, Nanoindentation, SEM, SHG, Tomography, XRD) and analytical methods employed to study the ancient Egyptian (old or Louvre samples) and conventional (modern or Ecotechnilin or Lin samples). In all cases (except for micro-CT tomography) both raw and processed data has been provided. For micro-CT tomography data only processed data has been provided; raw data may be requested from corresponding author upon reasonable request