15,047 research outputs found
LaFeAsOF: A low carrier density superconductor near itinerant magnetism
Density functional studies of 26K superconducting LaFeAs(O,F) are reported.
We find a low carrier density, high density of states, and modest
phonon frequencies relative to . The high leads to proximity to
itinerant magnetism, with competing ferromagnetic and antiferromagnetic
fluctuations and the balance between these controlled by doping level. Thus
LaFeAs(O,F) is in a unique class of high superconductors: high
ionic metals near magnetism.Comment: Shortened published form. Typos correcte
Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
We report density functional calculations of the electronic structure, Fermi
surface, phonon spectrum, magnetism and electron-phonon coupling for the
superconducting phase FeSe, as well as the related compounds FeS and FeTe. We
find that the Fermi surface structure of these compounds is very similar to
that of the Fe-As based superconductors, with cylindrical electron sections at
the zone corner, cylindrical hole surface sections, and depending on the
compound, other small hole sections at the zone center. As in the Fe-As based
materials, these surfaces are separated by a 2D nesting vector at
(,). The density of states, nesting and Fermi surface size increase
going from FeSe to FeTe. Both FeSe and FeTe show spin density wave ground
states, while FeS is close to an instability. In a scenario where
superconductivity is mediated by spin fluctuations at the SDW nesting vector,
the strongest superconductor in this series would be doped FeTe.Comment: Added note regarding recent experimental observations of
superconductivity under pressure. Some additional discussio
Electronic structure and Magnetism in BaMnAs and BaMnSb
We study the properties of ThCrSi structure BaMnAs and
BaMnSb using density functional calculations of the electronic and
magnetic as well experimental measurements on single crystal samples of
BaMnAs. These materials are local moment magnets with moderate band gap
antiferromagnetic semiconducting ground states. The electronic structures show
substantial Mn - pnictogen hybridization, which stabilizes an intermediate spin
configuration for the nominally Mn. The results are discussed in the
context of possible thermoelectric applications and the relationship with the
corresponding iron / cobalt / nickel compounds Ba(Fe,Co,Ni)As
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