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Register a new userRole of Sn impurity on electronic topological transitions in 122 Fe-based superconductors
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We show that only a few percentage of Sn doping at the Ba site on BaFe$_2$As$_2$, can cause electronic topological transition, namely, the Lifshitz transition. A hole like d$_{xy}$ band of Fe undergoes electron like transition due to 4% Sn doping. Lifshitz transition is found in BaFe$_2$As$_2$ system around all the high symmetry points. Our detailed first principles simulation predicts absence of any Lifshitz transition in other 122 family compounds like SrFe$_2$As$_2$, CaFe$_2$As$_2$. This work bears practical significance due to the facts that a few percentage of Sn impurity is in-built in tin-flux grown single crystals method of synthesizing 122 materials and inter-relationship among the Lifshitz transition, magnetism and superconductivity.
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Direct quantitative correlations between the orbital order and orthorhombicity is achieved in a number of Fe-based superconductors of 122 family. The former (orbital order) is calculated from first principles simulations using experimentally determined doping and temperature dependent structural parameters while the latter (the orthorhombicity) is taken from already established experimental studies; when normalized, both the above quantities quantitatively corresponds to each other in terms of their doping as well as temperature variations. This proves that the structural transition in Fe-based materials is electronic in nature due to orbital ordering. An universal correlations among various structural parameters and electronic structure are also obtained. Most remarkable among them is the mapping of two Fe--Fe distances in the low temperature orthorhombic phase, with the band energies E$_{d_{xz}}$, E$_{d_{yz}}$ of Fe at the high symmetry points of the Brillouin zone. The fractional co-ordinate $z_{As}$ of $As$ which essentially determines anion height is inversely (directly) proportional to Fe-As bond distances (with exceptions of K doped BaFe$_2$As$_2$) for hole (electron) doped materials as a function of doping. On the other hand, Fe-As bond-distance is found to be inversely (directly) proportional to the density of states at the Fermi level for hole (electron) doped systems. Implications of these results to current issues of Fe based superconductivity are discussed.
In correlated electrons system, quantum melting of electronic crystalline phase often gives rise to many novel electronic phases. In cuprates superconductors, melting the Mott insulating phase with carrier doping leads to a quantum version of liquid crystal phase, the electronic nematicity, which breaks the rotational symmetry and exhibits a tight twist with high-temperature superconductivity. Recently, the electronic nematicity has also been observed in Fe-based superconductors. However, whether it shares a similar scenario with its cuprates counterpart is still elusive. Here, by measuring nuclear magnetic resonance in CsFe2As2, a prototypical Fe-based superconductor perceived to have evolved from a Mott insulating phase at 3d5 configuration, we report anisotropic quadruple broadening effect as a direct result of local rotational symmetry breaking. For the first time, clear connection between the Mott insulating phase and the electronic nematicity can be established and generalized to the Fe-based superconductors. This finding would promote a universal understanding on electronic nematicity and its relation with high-temperature superconductivity.
A comprehensive first principles study on the electronic topological transition in a number of 122 family of Fe based superconductors is presented. Doping as well as temperature driven Lifshitz transitions are found from first principles simulations in a variety of Fe based superconductors that are consistent with experimental findings. In all the studied compounds the Lifshitz transitions are consistently found to occur at a doping concentration where superconductivity is highest and magnetism disappears. Systematically, the Lifshitz transition occurs in the electron Fermi surfaces for hole doping, whereas in hole Fermi surfaces for electron doping as well as iso-electronic doping. Temperature driven Lifshitz transition is found to occur in the iso-electronic Ru-doped BaFe$_2$As$_2$ compounds. Fermi surface areas are found to carry sensitivity of topological modifications more acutely than the band structures and can be used as a better experimental probe to identify electronic topological transition.
The recent discovery of iron ferropnictide superconductors has received intensive concerns on magnetic involved superconductors. Prominent features of ferropnictide superconductors are becoming apparent: the parent compounds exhibit antiferromagnetic (AFM) ordered spin density wave (SDW) state; the magnetic phase transition is always accompanied to a crystal structural transition; superconductivity can be induced by suppressing the SDW phase via either chemical doping or applied external pressure to the parent state. These features generated considerable interests on the interplay between magnetism and structure in chemical doped samples, showing crystal structure transitions always precedes to or coincide with magnetic transition. Pressure tuned transition on the other hand would be more straightforward to superconducting mechanism studies since there are no disorder effects caused by chemical doping; however, remarkably little is known about the interplay in the parent compounds under controlled pressure due to the experimental challenge of in situ measuring both of magnetic & crystal structure evolution at high pressure & low temperatures. Here we show from combined synchrotron Mossbauer and x-ray diffraction at high pressures that the magnetic ordering surprisingly precedes the structural transition at high pressures in the parent compound BaFe2As2, in sharp contrast to the chemical doping case. The results can be well understood in terms of the spin fluctuations in the emerging nematic phase before the long range magnetic order that sheds new light on understanding how parent compound evolves from a SDW state to a superconducting phase, a key scientific inquiry of iron based superconductors.
We study the dynamical quasiparticle scattering by spin and charge fluctuations in Fe-based pnictides within a five-orbital model with on-site interactions. The leading contribution to the scattering rate is calculated from the second-order diagrams with the polarization operator calculated in the random-phase approximation. We find one-particle scattering rates which are highly anisotropic on each Fermi surface sheet due to the momentum dependence of the spin susceptibility and the multi-orbital composition of each Fermi pocket. This fact, combined with the anisotropy of the effective mass, produces disparity between electrons and holes in conductivity, the Hall coefficient, and the Raman initial slope, in qualitative agreement with experimental data.
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