Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
By A. Subedi, Lijun Zhang, David J. Singh, M. Du. 2008
576 citations recorded by the source corpus.
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 two-dimensional nesting vector at $(\ensuremath{\pi},\ensuremath{\pi})$. The density of states, nesting, and Fermi-surface size increase, going from FeSe to FeTe. Both FeSe and FeTe show spin-density wave (SDW) ground states, while FeS is close to 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.
Subfields: Accounting, Condensed Matter Physics, Electronic, Optical and Magnetic Materials
View Paper: https://www.semanticscholar.org/paper/272732b15ad69ec49fef6314ddf4ea25f4133dec
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Citations in the corpus
- Tellurium substitution effect on superconductivity of the α-phase iron selenide (2008, background): “ccupied plane extends. The increase in c-parameter may lead to an increase in the density of states at the Fermi level, and thus enhances Tc, as suggested by the recent density functional calculation [8]. As shown in Fig. 3(b), we observe that Tc and γ angle of the distorted lattice both reach a max”
- Magnetism and its microscopic origin in iron-based high-temperature superconductors (2012, background): “However, although the calculated FS of the chalcogenides Fe1+yTe1−xSex is similar to that of iron pnictides [62], surprisingly its parent compound Fe1+yTe actually has a bi-collinear spin structure (Fig.”
- Superconductivity in iron compounds (2011, result): “It is interesting to note that although both calculations (Subedi et al., 2008) and ARPES measurements (Xia et al., 2009) of the Fermi surfaces of the undoped 11 compounds indicate nesting similar to that of the undoped 1111 and 122 materials (see Sec.”