The Unprecedented Giant Coupling of Fe-spin State and the As-As Hybridization in Iron-Pnictide
T. Yildirim
备注：
Published version with updated references. It has new results such as conventional e-ph coupling in the collapsed phase of CaFe2As2 gives a maximum Tc of 0.6 K and cannot explain the ~12 K superconductivity observed in some experiments. Implications of these findings on the mechanism of superconductivity in iron pnictides are discussed
From first principles calculations we unravel surprisingly strong interactions between arsenic ions in iron-pnictides, the strength of which is controlled by the Fe-spin state. Reducing the Fe-magnetic moment, weakens the Fe-As bonding, and in turn, increases As-As interactions, causing giant reduction in the c-axis. For CaFe$_2$As$_2$ system, this reduction is as large as 1.4 Å. Since the large c-reduction has been recently observed only under high-pressure\cite{cTphase}, our results suggest that the iron magnetic moment should be present in Fe-pnictides at all times at ambient pressure. Finally, the conventional electron-phonon coupling in the collapsed phase of CaFe$_2$As$_2$ gives a maximum $T_c$ of 0.6 K and can not explain the $\sim12$ K superconductivity observed in some experiments. Implications of these findings on the mechanism of superconductivity in iron-pnictides are discussed.
We performed an angle-resolved photoemission spectroscopy study of BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$, which are isostructural to the parent compound BaFe$_2$As$_2$ of the 122 family of ferropnictide superconductors. We show the existence of a strongly $k_z$-dependent band gap with a minimum at the Brillouin zone center, in agreement with their semiconducting properties. Despite the half-filling of the electronic 3$d$ shell, we show that the band structure in these materials is almost not renormalized from the Kohn-Sham bands of density functional theory. Our photon energy dependent study provi…
We examine the possibility that the superconductivity in the newly discovered FeAs materials may be caused by the Coulomb interaction between d-electrons of the iron atoms. We find that when the Hund's rule ferromagnetic interaction is strong enough, the leading pairing instability is in spin-triplet p-wave channel in the weak coupling limit. The resulting superconducting gap has nodal lines on the 3D Fermi surfaces. The k dependent hybridization of several orbitals around a Fermi pocket is the key for the appearance of the spin-triplet p-wave pairing.
We show that the combined effects of spin-orbit, monoclinic distortion, and p-d hybridization in tetrahedrally coordinated Fe in LaOFeAs invalidates the naive Hund's rule filling of the Fe d-levels. The two highest occupied levels have one electron each but as a result of the p-d hybridization have very different on-site repulsions. As a result, electrons in the upper level are more itinerant while those in the lower level are more localized. It is the xy-projection of the spin in the lower level that orders antiferromagnetically as the z-components of the spins in the two levels is shown to b…
First-principles calculations and a tight-binding analysis predict that the iron-pnictide BaCrFeAs2 is a promising candidate for half-metallic material with fully-compensated magnetization. The transition-metal ions Cr and Fe prefer the three-dimensional intervening lattice, which yields the antiferromagnetic order of spin orientations. Due to the difference between Cr and Fe in the electronegativity, a band gap is opened at the Fermi level in the spin channel in which Fe provides the majority carriers. The selective hybridization between 3d orbitals of Cr and As:4p states due to the peculiar …
There is increasing recognition that the multiorbital nature of the 3d electrons is important to the proper description of the electronic states in the normal state of the iron-based superconductors. Earlier studies of the pertinent multiorbital Hubbard models identified an orbital-selective Mott phase, which anchors the orbital-selective behavior seen in the overall phase diagram. An important characteristics of the models is that the orbitals are kinetically coupled -- i.e. hybridized -- to each other, which makes the orbital-selective Mott phase especially nontrivial. A U(1) slave-spin meth…
Based on a two-band model, we study the electronic Raman scattering intensity in both normal and superconducting states of iron-pnictide superconductors. For the normal state, due to the match or mismatch of the symmetries between band hybridization and Raman vertex, it is predicted that overall $B_{1g}$ Raman intensity should be much weaker than that of the $B_{2g}$ channel. Moreover, in the non-resonant regime, there should exhibit a interband excitation peak at frequency $ω\simeq 7.3 t_1 (6.8t_1)$ in the $B_{1g}$ ($B_{2g}$) channel. For the superconducting state, it is shown that $β$-band c…
Angle-resolved photoelectron spectroscopy, supplemented by theoretical calculations has been applied to study the electronic structure of heavy-fermion material CeFePO, a homologue to the Fe-based high-temperature superconductors, and CeFeAs_0.7P_0.3O, where the applied chemical pressure results in a ferromagnetic order of the 4f moments. A comparative analysis reveals characteristic differences in the Fe-derived band structure for these materials, implying a rather different hybridization of valence electrons to the localized 4f orbitals. In particular, our results suggest that the ferromagne…
Like high Tc cuprates, the newly discovered iron based superconductors lie in close proximity to a magnetically ordered parent phase. However, while the magnetic order in parent cuprates is known to derive from a spin-spin local superexchange interaction, a plethora of experiments including neutron scattering have so far been unable to conclusively resolve whether a local moment Heisenberg description applies in parent iron based compounds, or whether magnetism arises from a collective SDW order instability. These two alternatives can in principle be distinguished by measuring the low energy m…
Using random-phase approximation spin-fluctuation theory, we study the influence of the hybridization between iron $d$-orbitals and pnictide $p$-orbitals on the superconducting pairing state in iron-based superconductors. The calculations are performed for a 16-orbital Hubbard-Hund tight-binding model of BaFe$_2$As$_2$ that includes the As-$p$ orbital degrees of freedom in addition to the Fe-$d$ orbitals and compared to calculations for a 10-orbital Fe-$d$ only model. In both models we find a leading $s^\pm$ pairing state and a subleading $d_ {x^2-y^2}$-wave state in the parent compound. Upon …
The SQCRAMscope is a recently realized Scanning Quantum CRyogenic Atom Microscope that utilizes an atomic Bose-Einstein condensate to measure magnetic fields emanating from solid-state samples. The quantum sensor does so with unprecedented DC sensitivity at micron resolution from room-to-cryogenic temperatures. An additional advantage of the SQCRAMscope is the preservation of optical access to the sample: Magnetometry imaging of, e.g., electron transport may be performed in concert with other imaging techniques. This multimodal imaging capability can be brought to bear with great effect in the…
We obtain the exact low-energy spectrum of two mobile holes in a t-J model for an isolated layer in an iron-pnictide superconductor. The minimum d xz and d yz orbitals per iron atom are included, with no hybridization between the two. After tuning the Hund coupling to a putative quantum critical point (QCP) that separates a commensurate spin-density wave from a hidden-order antiferromagnet at half filling, we find an s-wave hole-pair groundstate and a d-wave hole-pair excited state. Near the QCP, both alternate in sign between hole Fermi surface pockets at the Brillouin zone center and emergen…
We study the interplay of 3d and 4f electrons in the iron pnictides CeFe$_{1-x}$Co$_x$AsO and GdFe$_{1-y}$Co$_y$AsO, which correspond to two very different cases of $4f$-magnetic moment. Both CeFeAsO and GdFeAsO undergo a spin-density-wave (SDW) transition associated with Fe 3d electrons at high temperatures, which is rapidly suppressed by Fe/Co substitution. Superconductivity appears in a narrow doping range: $0.05 < x < 0.2$ for CeFe$_{1-x}$Co$_x$AsO and $0.05 < y < 0.25$ for GdFe$_{1-y}$Co$_y$AsO, showing a maximum transition temperature $T_\textup{sc}$ of about 13.5 K for Ce and 19 K for G…
We use scanning tunneling microscopy/spectroscopy (STM/S) to elucidate the Cooper pairing of the iron pnictide superconductor Ba0.6K0.4Fe2As2. By a cold-cleaving technique, we obtain atomically resolved termination surfaces with different layer identities. Remarkably, we observe that the low-energy tunneling spectrum related to superconductivity has an unprecedented dependence on the layer-identity. By cross-referencing with the angle-revolved photoemission results and the tunneling data of LiFeAs, we find that tunneling on each termination surface probes superconductivity through selecting di…
The present work describes the theoretical analysis of isotope effect coefficient as a function of transition temperature in two orbital per site model Hamiltonian in iron based superconducting system. The expression of isotope effect coefficient has been computed numerically and self-consistently by employing Green's function technique within the BCS-mean-field approximation. It is observed that the isotope effect coefficient increases with the increase of the hybridization while with the increase in Coulomb interaction it starts decreasing. On increasing the carrier density per site in two o…
FeSe is arguably the simplest, yet the most enigmatic, iron-based superconductor. Its nematic but non-magnetic ground state is unprecedented in this class of materials and stands out as a current puzzle. Here, our NMR measurements in the nematic state of mechanically detwinned FeSe reveal that both the Knight shift and the spin-lattice relaxation rate 1/T_1 possess an in-plane anisotropy opposite to that of the iron pnictides LaFeAsO and BaFe2As2. Using a microscopic electron model that includes spin-orbit coupling, our calculations show that an opposite quasiparticle weight ratio between the …
High-temperature (high-$T_{\rm c}$) superconductivity appears as a consequence of the carrier-doping of an undoped parent compound exhibiting antiferromagnetic order; thereby, ground-state properties of the parent compound are closely relevant to the superconducting state. On the basis of the concept, a spin-fluctuation has been addressed as an origin of pairing of the superconducting electrons in cuprates. Whereas, there is growing interest in the pairing mechanism such as an unconventional spin-fluctuation or an advanced orbital-fluctuation due to the characteristic multi-orbital system in i…
The theoretical need to study the properties of the Fe-based high-T_c superconductors with reliable many-body techniques requires us to determine the minimum number of orbital degrees of freedom that will capture the physics of these materials. While the shape of the Fermi surface (FS) obtained with the local density approximation (LDA) can be reproduced by a two-orbital model, it has been argued that the bands that cross the chemical potential result from the strong hybridization of three of the Fe 3d orbitals. For this reason, a three-orbital Hamiltonian obtained with the Slater-Koster forma…
