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Register a new userElectronic Structure and Doping in BaFe$_2$As$_2$ and LiFeAs: Density Functional Calculations
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Authors
D.J. Singh
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We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture, the density of states at the Fermi energy is only weakly doping dependent and that the main effect of doping is a change in the relative sizes of the electron and hole Fermi surfaces as required by Luttingers theory. This is a consequence of a change in As height with doping, in particular a shift of As towards Fe as holes are introduced in the Fe plane, as might be expected from simple ionic considerations. The main effect of doping is therefore a reduction in the degree of nesting of the Fermi surface. This provides a framework for understanding the approximate electron-hole symmetry in the phase diagrams of the Fe-As based superconductors.
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The magnetic properties in the parent compounds are often intimately related to the microscopic mechanism of superconductivity. Here we report the first direct measurements on the electronic structure of a parent compound of the newly discovered iron-based superconductor, BaFe$_2$As$_2$, which provides a foundation for further studies. We show that the energy of the spin density wave (SDW) in BaFe$_2$As$_2$ is lowered through exotic exchange splitting of the band structure, rather than Fermi surface nesting of itinerant electrons. This clearly demonstrates that a metallic SDW state could be solely induced by interactions of local magnetic moments, resembling the nature of antiferromagnetic order in cuprate parent compounds.
A series of 122 phase BaFe$_{2-x}$Ni$_x$As$_2$ ($x$ = 0, 0.055, 0.096, 0.18, 0.23) single crystals were grown by self flux method and a dome-like Ni doping dependence of superconducting transition temperature is discovered. The transition temperature $T_c^{on}$ reaches a maximum of 20.5 K at $x$ = 0.096, and it drops to below 4 K as $x$ $geq$ 0.23. The negative thermopower in the normal state indicates that electron-like charge carrier indeed dominates in this system. This Ni-doped system provides another example of superconductivity induced by electron doping in the 122 phase.
We studied the relationship between the charge doping and the correlation, and its effects on the spectral function of the BaFe$_2$As$_2$ compound in the framework of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). The calculated mass enhancements showed that the electronic correlation varies systematically from weak to strong when moving from the heavily electron-doped regime to the heavily hole-doped one. Since the compound has a multi-orbital nature, the correlation is orbital-dependent and it increases as hole-doping increases. The Fe-3d$_{xy}$ (xy) orbital is much more correlated than the other orbitals, because it reaches its half-filled situation and has a narrower energy scale around the Fermi energy. Our findings can be consistently understood as the tendency of the heavily hole-doped BaFe$_2$As$_2$ compound to an orbital-selective Mott phase (OSMP). Moreover, the fact that the superconducting state of the heavily hole-doped BaFe$_2$As$_2$ is an extreme case of such a selective Mottness constrains the non-trivial role of the electronic correlation in iron-pnictide superconductors. In addition, the calculated spectral function shows a behavior that is compatible with experimental results reported for every charge-doped BaFe$_2$As$_2$ compound and clarifies the importance of the characterization of its physical effects on the material.
We reexamined the experimental evidences for the possible existence of the superconducting (SC) gap nodes in the three most suspected Fe-pnictide SC compounds: LaFePO, BaFe$_2$(As$_{0.67}$P$_{0.33}$)$_2$, and KFe$_2$As$_2$. We showed that while the $T$-linear temperature dependence of the penetration depth $lambda(T)$ of these three compounds indicate extremely clean nodal gap superconductors, the thermal conductivity data $lim_{T,H rightarrow 0} kappa_S (H,T)/T$ unambiguously showed that LaFePO and BaFe$_2$(As$_{0.67}$P$_{0.33}$)$_2$ are extremely dirty, while KFe$_2$As$_2$ can be clean. This apparently conflicting experimental data casts a serious doubt on the nodal gap possibility on LaFePO and BaFe$_2$(As$_{0.67}$P$_{0.33}$)$_2$.
Understanding magnetic interactions in the parent compounds of high-temperature superconductors forms the basis for determining their role for the mechanism of superconductivity. For parent compounds of iron pnictide superconductors such as $A$Fe$_2$As$_2$ ($A=$ Ba, Ca, Sr), although spin excitations have been mapped out throughout the entire Brillouin zone (BZ), measurements were carried out on twinned samples and did not allow for a conclusive determination of the spin dynamics. Here we use inelastic neutron scattering to completely map out spin excitations of $sim$100% detwinned BaFe$_2$As$_2$. By comparing observed spectra with theoretical calculations, we conclude that the spin excitations can be well described by an itinerant model with important contributions from electronic correlations.
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