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We investigate the electronic and other properties of the hypothetical compound LiFeSb in relation to superconducting LiFeAs and FeSe using density functional calculations. The results show that LiFeSb in the LiFeAs structure would be dynamically stable in the sense of having no unstable phonon modes, and would have very similar electronic and magnetic properties to the layered Fe based superconductors. Importantly, a very similar structure for the Fermi surface and a spin density wave related to but stronger than that in the corresponding As compound is found. These results are indicative of possible superconductivity analogous to the Fe-As based compounds if the spin density wave can be suppressed by doping or other means. Prospects for synthesizing this material in pure form or in solid solution with FeTe are discussed.
The electronic and magnetic properties of the excess Fe in iron telluride Fe$_{(1+x)}$Te are investigated by density functional calculations. We find that the excess Fe occurs with valence near Fe$^{+}$, and therefore provides electron doping with ap
Study of Fe based compounds have drawn much attention due to the discovery of superconductivity as well as many other exotic electronic properties. Here, we review some of our works in these materials carried out employing density functional theory a
We analyze antiferromagnetism and superconductivity in novel $Fe-$based superconductors within the itinerant model of small electron and hole pockets near $(0,0)$ and $(pi,pi)$. We argue that the effective interactions in both channels logarithmicall
We report the interplay between charge-density-wave (CDW) and superconductivity of 1$T$-Fe$_{x}$Ta$_{1-x}$S$_{2}$ ($0leq x leq 0.05$) single crystals. The CDW order is gradually suppressed by Fe-doping, accompanied by the disappearance of pseudogap/M
Magnetization and resistance measurements were carried out on carbon-based multiwall nanotubes. Both magnetization and resistance data can be consistently explained in terms of bulk superconductivity above 400 K although we cannot completely rule out other possible explanations to the data.