4,421 research outputs found
Path integral Monte Carlo simulations of silicates
We investigate the thermal expansion of crystalline SiO in the --
cristobalite and the -quartz structure with path integral Monte Carlo
(PIMC) techniques. This simulation method allows to treat low-temperature
quantum effects properly. At temperatures below the Debye temperature, thermal
properties obtained with PIMC agree better with experimental results than those
obtained with classical Monte Carlo methods.Comment: 27 pages, 10 figures, Phys. Rev. B (in press
The electronic structure of amorphous silica: A numerical study
We present a computational study of the electronic properties of amorphous
SiO2. The ionic configurations used are the ones generated by an earlier
molecular dynamics simulations in which the system was cooled with different
cooling rates from the liquid state to a glass, thus giving access to
glass-like configurations with different degrees of disorder [Phys. Rev. B 54,
15808 (1996)]. The electronic structure is described by a tight-binding
Hamiltonian. We study the influence of the degree of disorder on the density of
states, the localization properties, the optical absorption, the nature of
defects within the mobility gap, and on the fluctuations of the Madelung
potential, where the disorder manifests itself most prominently. The
experimentally observed mismatch between a photoconductivity threshold of 9 eV
and the onset of the optical absorption around 7 eV is interpreted by the
picture of eigenstates localized by potential energy fluctuations in a mobility
gap of approximately 9 eV and a density of states that exhibits valence and
conduction band tails which are, even in the absence of defects, deeply located
within the former band gap.Comment: 21 pages of Latex, 5 eps figure
A combined XAS and XRD Study of the High-Pressure Behaviour of GaAsO4 Berlinite
Combined X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD)
experiments have been carried out on GaAsO4 (berlinite structure) at high
pressure and room temperature. XAS measurements indicate four-fold to six-fold
coordination changes for both cations. The two local coordination
transformations occur at different rates but appear to be coupled. A reversible
transition to a high pressure crystalline form occurs around 8 GPa. At a
pressure of about 12 GPa, the system mainly consists of octahedral gallium
atoms and a mixture of arsenic in four-fold and six-fold coordinations. A
second transition to a highly disordered material with both cations in six-fold
coordination occurs at higher pressures and is irreversible.Comment: 8 pages, 5 figures, LaTeX2
Dipole-quadrupole interactions and the nature of phase III of compressed hydrogen
A new class of strongly infrared active structures is identified for phase
III of compressed molecular H2 by constant-pressure ab initio molecular
dynamics and density-functional perturbation calculations. These are planar
quadrupolar structures obtained as a distortion of low-pressure quadrupolar
phases, after they become unstable at about 150 GPa due to a zone-boundary soft
phonon. The nature of the II-III transition and the origin of the IR activity
are rationalized by means of simple electrostatics, as the onset of a
stabilizing dipole-quadrupole interaction.Comment: 4 pages, 3 figures. To appear in Phys. Rev. Let
Perturbation theory of the dynamic inverse spin Hall effect with charge conservation
We present gauge-invariant theory of the dynamic inverse spin Hall effect
driven by the spin--orbit interaction in metallic systems. Charge conservation
is imposed diagrammatically by including vertex corrections. We show the charge
current is induced by an effective electric field that is proportional to the
spin current pumped by the magnetization dynamics. The result is consistent
with recent experiments.Comment: 16pages, 5figure
Superconductive "sodalite"-like clathrate calcium hydride at high pressures
Hydrogen-rich compounds hold promise as high-temperature superconductors
under high pressures. Recent theoretical hydride structures on achieving
high-pressure superconductivity are composed mainly of H2 fragments. Through a
systematic investigation of Ca hydrides with different hydrogen contents using
particle-swam optimization structural search, we show that in the stoichiometry
CaH6 a body-centred cubic structure with hydrogen that forms unusual "sodalite"
cages containing enclathrated Ca stabilizes above pressure 150 GPa. The
stability of this structure is derived from the acceptance by two H2 of
electrons donated by Ca forming a "H4" unit as the building block in the
construction of the 3-dimensional sodalite cage. This unique structure has a
partial occupation of the degenerated orbitals at the zone centre. The
resultant dynamic Jahn-Teller effect helps to enhance electron-phonon coupling
and leads to superconductivity of CaH6. A superconducting critical temperature
(Tc) of 220-235 K at 150 GPa obtained from the solution of the Eliashberg
equations is the highest among all hydrides studied thus far.Comment: 19 pages, 4 figure
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