4,261 research outputs found
Pressure-induced s-band ferromagnetism in alkali metals
First-principles density-functional-theory calculations show that compression
of alkali metals stabilizes open structures with localized interstitial
electrons which may exhibit a Stoner-type instability towards ferromagnetism.
We find ferromagnetic phases of the lithium-IV-type, simple cubic, and simple
hexagonal structures in the heavier alkali metals, which may be described as
s-band ferromagnets. We predict that the most stable phases of potassium at low
temperatures and pressures around 20 GPa are ferromagnets.Comment: 5 pages, 3 figure
First principles theory of the EPR g-tensor in solids: defects in quartz
A theory for the reliable prediction of the EPR g-tensor for paramagnetic
defects in solids is presented. It is based on density functional theory and on
the gauge including projector augmented wave (GIPAW) approach to the
calculation of all-electron magnetic response. The method is validated by
comparison with existing quantum chemical and experimental data for a selection
of diatomic radicals. We thenperform the first prediction of EPR -tensors in the solid state and find the results to be in excellent agreement
with experiment for the and substitutional P defect centers in quartz.Comment: 5 pages, 4 table
Thin film heat transfer gage is stable at higher temperatures
Thin film convective heat transfer gage functions effectively for prolonged periods at temperatures up to 1000 degrees F. An initial resistance shift does not inhibit the performance or accuracy of the gages, as the original resistance-temperature relationship remains unchanged
Substituting gold for silver improves electrical connections
In attaching external leads to thin film sensors of platinum ribbon, liquid gold is applied to each end of the ribbon and the leads are soldered to the cured gold. The cured and soldered liquid gold shows no tendency to migrate and retains initial resistance characteristics when exposed to elevated temperatures
Thermodynamically stable lithium silicides and germanides from density-functional theory calculations
Density-functional-theory (DFT) calculations have been performed on the Li-Si
and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play
an important technological r\^ole as Li-ion battery (LIB) anodes. The
calculations comprise structural optimisations on crystal structures obtained
by swapping atomic species to Li-Si and Li-Ge from the X-Y structures in the
International Crystal Structure Database, where X={Li,Na,K,Rb,Cs} and
Y={Si,Ge,Sn,Pb}. To complement this at various Li-Si and Li-Ge stoichiometries,
ab initio random structure searching (AIRSS) was also performed. Between the
ground-state stoichiometries, including the recently found LiSi
phase, the average voltages were calculated, indicating that germanium may be a
safer alternative to silicon anodes in LIB, due to its higher lithium insertion
voltage. Calculations predict high-density LiSi and LiGe
layered phases which become the ground state above 2.5 and 5 GPa
respectively and reveal silicon and germanium's propensity to form dumbbells in
the LiSi, stoichiometry range. DFT predicts the stability of
the LiGe , LiGe and LiGe
phases and several new Li-Ge compounds, with stoichiometries LiGe,
LiGe, LiGe and LiGe.Comment: 10 pages, 5 figure
A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems
A method to calculate NMR J-coupling constants from first principles in
extended systems is presented. It is based on density functional theory and is
formulated within a planewave-pseudopotential framework. The all-electron
properties are recovered using the projector augmented wave approach. The
method is validated by comparison with existing quantum chemical calculations
of solution-state systems and with experimental data. The approach has been
applied to verify measured J-coupling in a silicophosphate structure,
Si5O(PO4)6Comment: 9 page
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