Band-gap tuning and linear magnetoresistance in the silver chalcogenides

Optimally doped silver selenide and silver telluride exhibit linear positive magnetoresistance over decades in magnetic field and on a scale comparable to the colossal magnetoresistance compounds. We use hydrostatic pressure to smoothly alter the band structure of Ag-rich and Ag-deficient samples of semiconducting Ag_(2±δ)Te of fixed stoichiometry and disorder. We find that the magnetoresistance spikes and the linear field dependence emerges when the bands cross and the Hall coefficient changes sign

Physics in the fast lane: rotors, fast ions and mobile fermions

Dynamic disorder in the high-temperature solid phases of the Zintl compounds CsPb and NaSn is characterized by. fast orientational motions of the polyanions and coupled motions of the cations Melting is characterized by slow translational motions of the centers of mass of the polyanions. The dynamic behavior of the ions is associated with dramatic increases in electrical conductivity characteristic of the behavior expected of a mixed conductor

Anomalous x-ray scattering studies of short-, intermediate- and extended-range order in glasses

The authors present the formalism of anomalous x-ray scattering as applied to partial structure analysis of disordered materials, and give an example of how the technique has been applied, together with that of neutron diffraction, to investigate short-, intermediate- and extended-range order in vitreous germania and rubidium germanate

Dialkylimidazolium Chloroaluminates: Ab Initio Calculations, Raman and Neutron Scattering Measurements

The Raman and neutron scattering spectra of 46 mol% AlCl{sub 3} -54 mol% 1-ethyl-3-methyl imidazolium chloride (EMIC) and 67 mol% AlCl{sub 3} - 33 mol% EMIC melts are presented. Ab initio molecular orbital calculations have been carried out on structures of chloroaluminate anion and EMI cation and the interaction between anion and cation

Dialkylimidazolium chloroaluminates: Ab initio calculations, Raman and neutron scattering measurements

The Raman and neutron scattering spectra of 46 mol% AlCl[sub 3] -54 mol% 1-ethyl-3-methyl imidazolium chloride (EMIC) and 67 mol% AlCl[sub 3] - 33 mol% EMIC melts are presented. Ab initio molecular orbital calculations have been carried out on structures of chloroaluminate anion and EMI cation and the interaction between anion and cation

A High Energy X-Ray and Neutron Scattering Study of Iron Phosphate Glasses Containing Uranium

The atomic structure of iron phosphate glasses containing uranium has been studied by complementary neutron and x-ray scattering techniques. by combining x-ray and neutron structure factors, detailed information about different pair interactions has been obtained. Most of the basic structural features such as coordination numbers and O-O and P-O distances in uranium containing glasses are the same as those in the base glass of batch composition 40Fe2O3-60P2O5 (mol %). However, the Fe-O distances change slightly with the addition of uranium. The observed structural parameters support a structural model in which the waste elements occupy voids in the Fe-O-P network, hence, not altering the basic structure of the parent iron phosphate glass

The Structure, Dynamics and Electronic Structure of Liquid Ag-Se Alloys Investigated by Ab Initio Simulation

Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are based on density-functional theory in the local density approximation and on the pseudopotential plane-wave method. The reliability of the simulations is confirmed by detailed comparisons with very recent neutron diffraction results for the partial structure factors and radial distribution functions (RDF) of the stoichiometric liquid Ag2Se. The simulations show a dramatic change of the Se-Se RDF with increasing Se content. This change is due to the formation of Se clusters bound by covalent bonds, the Se-Se bond length being almost the same as in pure c-Se and l-Se. The clusters are predominantly chain-like, but for higher x a large fraction of 3-fold coordinated Se atoms is also found. It is shown that the equilibrium fractions of Se present as isolated atoms and in clusters can be understood on a simple charge-balance model based on an ionic interpretation. The Ag and Se diffusion coefficients both increase with Se content, in spite of the Se clustering. An analysis of the Se-Se bond dynamics reveals surprisingly short bond lifetimes of less than 1 ps. The changes in the density of states with composition arise directly from the formation of Se-Se covalent bonds. Results for the electronic conductivity obtained using the Kubo-Greenwood approximation are in adequate agreement with experiment for l-Ag2Se, but not for the high Se contents. Possible reasons for this are discussed.Comment: 14 pages, Revtex, 14 Postscript figures embedded in the tex

Nanoscale Science, Engineering and Technology Research Directions

This report describes important future research directions in nanoscale science, engineering and technology. It was prepared in connection with an anticipated national research initiative on nanotechnology for the twenty-first century. The research directions described are not expected to be inclusive but illustrate the wide range of research opportunities and challenges that could be undertaken through the national laboratories and their major national scientific user facilities with the support of universities and industry