161,213 research outputs found
Crystal Symmetry, Electron-Phonon Coupling, and Superconducting Tendencies in LiPdB and LiPtB
After theoretical determination of the internal structural coordinates in
LiPdB, we calculate and analyze its electronic structure and obtain the
frequencies of the two phonons (40.6 meV for nearly pure Li mode, 13.0
meV for the strongly mixed Pd-Li mode). Pd can be ascribed a
configuration, but strong 4d character remains up to the Fermi level. Small
regions of flat bands occur at -70 meV at both the and X points.
Comparison of the Fermi level density of states to the linear specific heat
coefficient gives a dynamic mass enhancement of = 0.75. Rough Fermi
surface averages of the deformation potentials of individual Pd and Li
displacements are obtained. While is small, ~ 1.15 eV/\AA
is sizable, and a plausible case exists for its superconductivity at 8 K being
driven primarily by coupling to Pd vibrations. The larger d bandwidth in
LiPtB leads to important differences in the bands near the Fermi
surface. The effect on the band structure of spin-orbit coupling plus lack of
inversion is striking, and is much larger in the Pt compound.Comment: 8 pages and 8embedded figures, to be appeared in PR
A Chemical turnstile
A chemical turnstile is a device for transporting small, well-characterised
doses of atoms from one location to another. A working turnstile has yet to be
built, despite the numerous technological applications available for such a
device. The key difficulty in manufacturing a chemical turnstile is finding a
medium which will trap and transport atoms. Here we propose that ferroelastic
twin walls are suitable for this role. Previous work shows that twin walls can
act as two-dimensional trapping planes within which atomic transport is fast.
We report simulations showing that a stress-induced reorientation of a twin
wall can occur. This behaviour is ideal for chemical turnstile applications.Comment: 2 pages, 3 figure
NaCoO in the x -> 0 Regime: Coupling of Structure and Correlation effects
The study of the strength of correlations in NaCoO is extended to the
x=0 end of the phase diagram where Mott insulating behavior has been widely
anticipated. Inclusion of correlation as modeled by the LDA+U approach leads to
a Mott transition in the subband if U is no less than U=2.5 eV. Thus
U smaller than U is required to model the metallic, nonmagnetic CoO
compound reported by Tarascon and coworkers. The orbital-selective Mott
transition of the state, which is essentially degenerate with the
states, occurs because of the slightly wider bandwidth of the
bands. The metal-insulator transition is found to be strongly coupled to the
Co-O bond length, due to associated changes in the bandwidth, but the
largest effects occur only at a reduced oxygen height that lies below the
equilibrium position.Comment: 8 pages with 9 embedded figure
Finding The Sign Of A Function Value By Binary Cellular Automaton
Given a continuous function , suppose that the sign of only has
finitely many discontinuous points in the interval . We show how to use
a sequence of one dimensional deterministic binary cellular automata to
determine the sign of where is the (number) density of 1s in
an arbitrarily given bit string of finite length provided that satisfies
certain technical conditions.Comment: Revtex, uses amsfonts, 10 page
Effects of metallic spacer in layered superconducting Sr2(MgTi)O3FeAs
The highly two-dimensional superconducting system
Sr2(MgTi)O3FeAs, recently synthesized in the range of 0.2 < y <
0.5, shows an Mg concentration-dependent . Reducing the Mg concentration
from y=0.5 leads to a sudden increase in , with a maximum ~40 K at
y=0.2. Using first principles calculations, the unsynthesized stoichiometric
y=0 and the substoichiometric y=0.5 compounds have been investigated. For the
50% Mg-doped phase (y=0.5), Sr2(MgTi)O3 layers are completely
insulating spacers between FeAs layers, leading to the fermiology such as that
found for other Fe pnictides. At y=0, representing a phase with metallic
Sr2TiO3 layers, the -centered Fe-derived Fermi surfaces (FSs)
considerably shrink or disappear. Instead, three -centered Ti FSs
appear, and in particular two of them have similar size, like in MgB2.
Interestingly, FSs have very low Fermi velocity in large fractions: the lowest
being 0.6 cm/s. Furthermore, our fixed spin moment calculations
suggest the possibility of magnetic ordering, with magnetic Ti and nearly
nonmagnetic Fe ions. These results indicate a crucial role of
Sr2(MgTi)O3 layers in this superconductivity.Comment: 7 pages; Proceedings of ICSM-201
Half Semimetallic Antiferromagnetism in the SrCrTO System, T=Os, Ru
Double perovskite SrCrOsO is (or is very close to) a realization of a
spin-asymmetric semimetallic compensated ferrimagnet, according to first
principles calculations. This type of near-half metallic antiferromagnet is an
unusual occurrence, and more so in this compound because the zero gap is
accidental rather than being symmetry determined. The large spin-orbit coupling
(SOC) of osmium upsets the spin balance (no net spin moment without SOC): it
reduces the Os spin moment by 0.27 and induces an Os orbital moment of
0.17 in the opposite direction. The effects combine (with small oxygen
contributions) to give a net total moment of 0.54 per cell in \scoo,
reflecting a large impact of SOC in this compound. This value is in moderately
good agreement with the measured saturation moment of 0.75 . The value
of the net moment on the Os ion obtained from neutron diffraction (0.73
at low temperature) differs from the calculated value (1.14 ). Rather
surprisingly, in isovalent SrCrRuO the smaller SOC-induced spin changes
and orbital moments (mostly on Ru) almost exactly cancel. This makes
SrCrRuO a "half (semi)metallic antiferromagnet" (practically vanishing
net total moment) even when SOC is included, with the metallic channel being a
small-band-overlap semimetal. Fixed spin moment (FSM) calculations are
presented for each compound, illustrating how they provide different
information than in the case of a nonmagnetic material. These FSM results
indicate that the Cr moment is an order of magnitude stiffer against
longitudinal fluctuations than is the Os moment.Comment: 6 page
Separator plugs for liquid helium
Work performed during Summer 1984 (from June to Sept. 30) in the area of porous media for use in low temperature applications is discussed. Recent applications are in the area of vapor - liquid phase separation, pumping based on the fountain effect and related subsystems. Areas of potential applications of the latter are outlined in supplementary work. Experimental data have been developed. The linear equations of the two-fluid model are inspected critically in the light of forced convection evidence reported recently. It is emphasized that the Darcy permeability is a unique throughput quantity in the porous media application areas whose use will permit meaningful comparisons of data not only in one lab but also within a group of labs doing porous plug studies
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