We calculate electronic structures of a high-Tc iron-based superconductor Sr2VFeAsO3 by LDA+U method. We assume a checker-board antiferromagnetic order on blocking layers including vanadium and strong correlation in d-orbits of vanadium through the Hubbard U. While the standard LDA brings about metallic blocking layers and complicated Fermi surface as in the previous literatures, our calculation changes the blocking layer into insulating one and the Fermi surface becomes quite similar to those of other iron-based superconductors. Moreover, the appearance of the insulating blocking layers predicts high anisotropy on quasi-particle transports and new types of intrinsic Josephson effects.
We have discovered first homologous series of iron pnictide oxide superconductors (Fe2As2)(Can+1(Sc,Ti)nOy) [n = 3,4,5]. These compounds have extremely thick blocking layers up to quintuple perovskite oxide layers sandwiched by the Fe2As2 layers. These samples exhibited bulk superconductivity with relatively high Tc up to 42 K. The relationship between Tc and the iron-plane interlayer distance suggested that superconductivity due to the mono Fe2As2 layer is substantially 40 K-class.
A puzzle in the iron-based superconductor LaFeAsO_{1-x}F_x is that the magnetic moment obtained by first-principle electronic structure calculations is unexpectedly much larger than the experimentally observed one. For example, the calculated value is ~ 2.0 μ_B in the mother compound, while it is ~ 0.3 μ_B in experiments. We find that the puzzle is solved within the framework LDA + U by expanding the U value into a slightly negative range. We show U dependence of the obtained magnetic moment in both the undoped x=0.0 and doped x = 0.125. These results reveal that the magnetic moment is drastic…
Recent measurements of Fermi surface with de Haas-van Alphen oscillations in LaFePO showed a shrinking of the Fermi pockets with respect to first-principle LDA calculations, suggesting an energy shift of the hole and electrons bands with respect to LDA. We show that these shifts are a natural consequence of the strong particle-hole asymmetry of electronic bands in pnictides, and that they provide an indirect experimental evidence of a dominant interband scattering in these systems.
This review discusses and compares electronic spectra of new iron-based high-temperature superconductors (HTSC), as well as a number of chemically similar compounds. Particular attention is payed to iron chalcogenide K_{1-x}Fe_{2-y}Se_2, which is isostructural to BaFe_2As_2 (122) pnictide. It is shown, that Fermi surfaces of K_{1-x}Fe_{2-y}Se_2 are essentially different from those for pnictides. Using LDA+DMFT and LDA'+DMFT calculations we show, that electronic correlations in K_{1-x}Fe_{2-y}Se_2 influence the electronic structure much more significantly, than in the most studied 122 system. W…
We present a polarization resolved study of the low energy band structure in the optimally doped iron pnictide superconductor Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$ (T$_c$=37K) using angle resolved photoemission spectroscopy. Polarization-contrasted measurements are used to identify and trace all three low energy hole-like bands predicted by local density approximation (LDA) calculations. The photoemitted electrons reveal an inconsistency with LDA-predicted symmetries along the $Γ$-X high symmetry momentum axis, due to unexpectedly strong rotational anisotropy in electron kinetics. We evaluate many-b…
Chuang et al (Reports, 8th of January 2010, p. 181)1 report quasiparticle interference (QPI) imaging that shows pronounced C2 asymmetry. They interpreted this result as indication of an electronic nematic phase with an electron band dispersive only along the b-axis of this orthorhombic material. We argue that this asymmetry is consistent with the underlying long range magnetic order and that LDA electronic structure provides a better description of the QPI images than the 1D band structure conjectured by Chuang et al.
We present the results of extended theoretical LDA+DMFT calculations for a new iron-pnictide high temperature superconductor NaFeAs compared with the recent high quality angle-resolved photoemission (ARPES) experiments on this system [1]. The universal manifestation of correlation effects in iron-pnictides is narrowing of conducting bands near the Fermi level. Our calculations demonstrate that for NaFeAs the effective mass is renormalized on average by a factor of the order of 3, in good agreement with ARPES data. This is essentially due to correlation effects on Fe-3d orbitals only and no add…
We have discovered a new homologous series of iron pnictide oxides (Fe2As2)(Can+2(Al,Ti)nOy)[n = 2,3,4]. These compounds have perovskite-like blocking layers between Fe2As2 layers. The structure of new compounds are tetragonal with space groups of P4/nmm for n = 2 and 4 and P4mm for n = 3, which are similar to those of (Fe2As2)(Can+1(Sc,Ti)nOy)[n = 3,4,5] found in our previous study. Compounds with n = 3 and 4 have new crystal structures with 3 and 4 sheets of perovskite layers, respectively, including a rock salt layer in each blocking layer. The a-axis lengths of the three compounds are appr…
We have performed density functional theory (DFT) calculations using the linearized augmented plane wave method (LAPW) with the local density approximation (LDA) functional to study the electronic structure of the iron-based superconductor Iron-Selenium (FeSe). In our study, we have performed a comprehensive set of calculations involving structural, atomic, and spin configurations. All calculations were executed using the tetragonal lead-oxide or P4/nmm structure, with various volumes, c/a ratios and internal parameters. Furthermore, we investigated the spin polarization using the LDA function…
We study a four band model for iron-based superconductors within local density approximation + dynamical mean field theory (LDA+DMFT). This successfully reproduces the results of models which take As p degrees of freedom explicitly into account and has several physical advantages over the standard five d-band model. Our findings reveal that the new superconductors are more strongly correlated than their single-particle properties suggest. Two-particle correlation functions unveil the dichotomy between local and ordered magnetic moments in these systems, calling for further experiments to bette…
$α$-FeSe, a prototype iron-chalcogenide superconductor, shows clear signatures of a strange incoherent normal state. Motivated thereby, we use LDA+DMFT to show how strong multi-band correlations generate a low-energy pseudogap in the normal state, giving an incoherent metal in very good semi-quantitative agreement with observations. We interpret our results in terms of $α$-FeSe being close to Mottness. A wide range of anomalous responses in the "normal" state are consistently explained, lending strong support for this view. Implications for superconductivity arising from such an anomalous stat…
We present results of LDA calculations (band structure, densities of states, Fermi surfaces) for possible iron based superconductor BaFe2Se3 (Ba123) in normal (paramagnetic) phase. Results are briefly compared with similar data on prototype BaFe2As2 and (K,Cs)Fe2Se2 superconductors. Without doping this system is antiferromagnetic with T_N^{exp}~250K and rather complicated magnetic structure. Neutron diffraction experiments indicated the possibility of two possible spin structures (antiferromagnetically ordered "plaquettes" or "zigzags"), indistinguishable by neutron scattering. Using LSDA calc…
A new layered iron arsenide oxide (Fe2As2)(Ca4(Mg,Ti)3Oy) was discovered. Its crystal structure is tetragonal with a space group of I4/mmm consisted of the anti-fluorite type FeAs layer and blocking layer of triple perovskite cells and is identical with (Fe2As2)(Sr4(Sc,Ti)3O8) discovered in our previous study. The lattice constants of (Fe2As2)(Ca4(Mg,Ti)3Oy) are a = 3.877 A and c = 33.37 A. This compound exhibited bulk superconductivity up to 43 K in susceptibility measurement without intentional carrier doping. A resistivity drop was observed at ~47 K and zero resistance was achieved at 42 K.…
We present the results of paramagnetic LDA band structure calculations: band dispersions, densities of states and Fermi surfaces, for the new iron based high-temperature superconductor LiOHFeSe. Main structural motif providing bands in the vicinity of the Fermi level is FeSe layer which is isostructural to the bulk FeSe prototype superconductor. The bands crossing the Fermi level and Fermi surfaces of the new compound are typical for other iron based superconductors. Experimentally it was shown that introduction of Fe ions into LiOH layer gives rise to ferromagnetic ordering of the Fe ions at …
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the correlated shell are constructed by projecting local orbitals onto a set of Bloch eigenstates located within a certain energy window. The screened Coulomb interaction and Hund's coupling are calculated from a first-principle constrained RPA scheme. We apply this LDA+DMFT implementation, in conjunction with continuous-time quantum Monte-Carlo, to study the electroni…
Systematic ab initio LDA calculations were performed for all the typical representatives of recently discovered class of iron based high-temperature superconductors: REOFe(As,P) (RE=La,Ce,Nd,Sm,Tb), Ba2Fe2As, (Sr,Ca)FFeAs, Sr4Sc2O6Fe2P2, LiFeAs and Fe(Se,Te). Non-monotonic behavior of total density of states at the Fermi level is observed as a function of anion height relative to Fe layer with maximum at about Dz_a~1.37A, attributed to changing Fe - As (P,Se,Te) hybridization. This leads to a similar dependence of superconducting transition temperature Tc as observed in the experiments. The fi…
This paper presents the comparative study of LDA calculated electronic structure of new isostructural to iron based systems superconductors (Sr,Ca)Pd2As2 with Tc about 1K and similar but structurally different system BaPd2As2. Despite chemical formula looks similar to iron superconductors and even main structural motif is the same - layers of Fe square lattices, electronic structure of (Sr,Ca)Pd2As2 and BaPd2As2 differs from Fe(As,Se)-HTSC completely. All these systems have essentially three dimensional Fermi surfaces in contrast to Fe(As,Se) materials. The Fermi level is crossed by low intens…
Utilizing the high stability of calcium and rare earth hydrides, CaFeAsF1-xHx (x = 0.0-1.0) and SmFeAsO1-xHx (x = 0.0-0.47) have been first synthesized using high pressure to form hydrogen-substituted 1111 type iron-arsenide superconductors. Neutron diffraction and density functional calculations have demonstrated that the hydrogens are incorporated as H- ions occupying F- sites in the blocking layer of CaFeAsF. The resulting CaFeAsF1-xHx is non-superconducting, whereas SmFeAsO1-xHx is a superconductor, with an optimal Tc = 55 K at x 0.2. It was found that up to 40% of the O2- ions can be repl…
We describe the correlated electronic structure of a prototype Fe-pnictide superconductor, $SmO_{1-x}F_{x}FeAs$, using LDA+DMFT. Strong, multi-orbital electronic correlations generate a low-energy pseudogap in the undistorted phase, giving a bad, incoherent metal in qualitative agreement with observations. Very good semi-quantitative agreement with the experimental spectral functions is seen, and interpreted, within a correlated, multi-orbital picture. Our results show that Fe-pnictides should be understood as low-carrier density, incoherent metals, in resemblance to the underdoped cuprate sup…
Observation of an anomalous temperature dependence of the spin susceptibility, along with a spin gap in NMR, in the quantum paramagnetic normal state of Iron Pnictides is a signature of an unusual metallic state. We argue that both these anomalous features are associated with a wide fluctuational regime dominated by dynamical, short-ranged and frustrated spin correlations in a strongly correlated metal. Using LDA+DMFT, we show that both these features can be quantitatively undertstood in the doped Fe-pnictides. We argue that such spin correlations naturally arise in a Mottness scenario, where …
We have investigated the electronic structure of LaFeAsO$_{1-x}$F$_{x}$ (x = 0; 0.1; 0.2) by angle-integrated photoemission spectroscopy and local density approximation (LDA) based band structure calculations. The valence band consists of a low energy peak at E = -0.25 eV and a broad structure around E = -5 eV in qualitative agreement with LDA. From the photon energy dependence of these peaks we conclude that the former derives almost exclusively from Fe 3d states. This constitutes experimental evidence for the strong iron character of the relevant states in a broad window around EF and confir…
A new layered iron arsenide oxide (Fe2As2)(Ca5(Mg,Ti)4Oy) and its structural derivative were found in the Fe-As-Ca-Mg-Ti-O system. The crystal structure of (Fe2As2)(Ca5(Mg,Ti)4Oy) is identical to that of (Fe2As2)(Ca5(Sc,Ti)4Oy), which was reported in our previous study. The lattice constants of this compound are a = 3.86(4) A and c = 41.05(2) A. In addition, another phase with a thicker blocking layer was found. The structure of the compound and its derivative was tentatively assigned through STEM observation as (Fe2As2)(Ca8(Mg,Ti)6Oy) with sextuple perovskite-type sheets divided by a rock sal…
We use high resolution angle-resolved photoemission spectroscopy to study the band structure and Fermi surface topology of the BaFe$_2$As$_2$ iron pnictides. We observe two electron bands and two hole bands near the X-point, $(π,π)$ of the Brillouin zone, in the paramagnetic state for different doping levels, including electron-doped Ba(Co$_{0.06}$Fe$_{0.94}$)$_2$As$_2$, undoped BaFe$_2$As$_2$, and hole-doped Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$. Among these four bands, only the electron bands cross the Fermi level, forming two electron pockets around X, while the hole bands approach but never reac…
We perform charge self-consistent LDA+DMFT (density functional theory combined with dynamical mean field theory) calculations to study correlation effects on the Fermi surfaces of the iron pnictide superconductors LaFePO and LiFeP. We find a distinctive change in the topology of the Fermi surface in both compounds where a hole pocket with Fe dz^2 orbital character changes its geometry from a closed shape in LDA to an open shape upon inclusion of correlations.
We consider the role played by the 4f states in the rare-earth oxyarsenides REOFeAs (RE=Ce,Pr,Nd) and the oxyphosphate CeOFeP, using a first-principles technique that combines the local density approximation and dynamical mean-field theory (LDA+DMFT). In the Pr and Nd compounds, the 4f states are located well below and above the Fermi level E_F, and essentially do not interact with the iron 3d bands located near E_F, resulting in local moment behavior. In the Ce compounds, our results reveal a qualitatively different picture, with the 3d-4f hybridization being sufficiently strong to give rise …
We propose that the orbital angular momentum of the conduction electrons in the Iron-based superconductors is activated in their low energy physics. Using a five-band tight-binding model derived from fitting the LDA band structure, we find that the orbital magnetic susceptibility of the conduction electrons in such a multi-orbital system is several times larger than the Pauli spin susceptibility and is comparable in magnitude to the observed total magnetic susceptibility. The orbital magnetic susceptibility in the Fe-As plane($χ^{x}_{L}$) is found to be larger than that perpendicular to the Fe…
This work is provoked by recent discovery of new class prototype systems AFFeAs (A=Sr,Ca) of novel layered ironpnictide High-Tc superconductors (Tc=36K). Here we report ab initio LDA results for electronic structure of the AFFeAs systems. We provide detailed comparison between electronic properties of both new systems and reference LaOFeAs (La111) compound. In the vicinity of the Fermi level all three systems have essentially the same band dispersions. However for iron fluoride systems F(2p) states were found to be separated in energy from As(4p) ones in contrast to La111, where O(2p) states s…
We have discovered new layered oxyarsenides (Fe2As2)(Sr4M2O6) (M = Sc, Cr: M-22426). These materials are isostructural with (Fe2P2)(Sr4Sc2O6), which was found in our previous study. The new compounds are tetragonal with a space group of P4/nmm and consist of the anti-fluorite type FeAs layer and perovskite-type blocking layer. The lattice constants are a = 4.050 A, c = 15.809 A for M = Sc and a = 3.918 A, c = 15.683 A for M = Cr. These compounds have long interlayer Fe-Fe distances corresponding to the c-axis length, the 15.8 A in Sc-22426 is the longest in the iron-based oxypnictide systems. …
We have performed an angle-resolved photoemission spectroscopy study of a new iron-based superconductor Sr4V2O6Fe2As2. While V 3d orbitals are found to be in a Mott insulator state and show an incoherent peak at ~ 1 eV below the Fermi level, the dispersive Fe 3d bands form several hole- and electron-like Fermi surfaces (FSs), some of which are quasi-nested by the (pi, 0) wave vector. This differs from the local density approximation (LDA) calculations, which predict non-nested FSs for this material. However, LDA+U with a large effective Hubbard energy U on V 3d electrons can reproduce the expe…
We report a comparison study of LaOFeP and LaOFeAs, two parent compounds of recently discovered iron-pnictide superconductors, using angle-resolved photoemission spectroscopy. Both systems exhibit some common features that are very different from well-studied cuprates. In addition, important differences have also been observed between these two ferrooxypnictides. For LaOFeP, quantitative agreement can be found between our photoemission data and the LDA band structure calculations, suggesting that a weak coupling approach based on an itinerant ground state may be more appropriate for understand…
Performing the first-principles calculations, we investigate the anisotropy in the superconducting state of iron-based superconductors to gain an insight into their potential applications. The anisotropy ratio $γ_λ$ of the c-axis penetration depth to the ab-plane one is relatively small in BaFe2As2 and LiFeAs, i.e., $γ_λ\sim 3$, indicating that the transport applications are promising in these superconductors. On the other hand, in those having perovskite type blocking layers such as Sr2ScFePO3 we find a very large value, $γ_λ\sim 200$, comparable to that in strongly anisotropic high-Tc cuprat…
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We present a simple yet efficient methodology to evaluate the realistic EPC going beyond LDA by using more advanced and accurate GW and screened hybrid functional DFT approaches. The corrections we propose explain the extraordinarily high superconducting temperatures that are observed in two distinct classes of compounds-the bismuthates and the transition metal c…
We have performed an angle-resolved photoemission spectroscopy (ARPES) study of the iron-based superconductor PrFeAsO_{0.7} and examined the Fermi surfaces and band dispersions near the Fermi level. Heavily hole-doped electronic states have been observed due to the polar nature of the cleaved surfaces. Nevertheless, we have found that the ARPES spectra basically agree with band dispersions calculated in the local density approximation (LDA) if the bandwidth is reduced by a factor of ~2.5 and then the chemical potential is lowered by ~70 meV. Comparison with previous ARPES results on LaFePO rev…
We report 75As-nuclear quadrupole resonance (NQR) studies on (Ca_4Al_2O_{6-y})(Fe_2As_2) with Tc=27K, which unravel unique normal-state properties and point to unconventional nodeless superconductivity (SC). Measurement of nuclear-spin-relaxation rate 1/T_1 has revealed a significant development of two dimensional (2D) antiferromagnetic (AFM) spin fluctuations down to Tc, in association with the fact that FeAs layers with the smallest As-Fe-As bond angle are well separated by thick perovskite-type blocking layer. Below Tc, the temperature dependence of 1/T_1 without any trace of the coherence …
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…
We present a brief review of the present day situation with studies of high-temperature superconductivity in iron pnictides and chalcogenides. Recent discovery of superconductivity with T_c > 30 K in A_xFe_{2-x/2}Se_2 (A=K,Cs,Tl,...) represents the major new step in the development of new concepts in the physics of Fe - based high-temperature superconductors. We compare LDA and ARPES data on the band structure and Fermi surfaces of novel superconductors and those of the previously studied FeAs superconductors, especially isostructural 122 - superconductors like BaFe_2As_2. It appears that elec…
An unusual successive phase transition from superconducting (SC) to antiferromagnetic (AF) phases was discovered via ^{75}As and ^{27}Al nuclear magnetic resonance (NMR) in (Fe_2As_2)(Ca_6(Al, Ti)_4O_y) with four (Al, Ti)O layers intercalated between FeAs planes. Although the spatially-uniform AF ordering is clearly visible from ^{27}Al spectra, the ordered moments are very small and the low-frequency fluctuation is much suppressed, contrary to existing pnictides with localized magnetic elements. Furthermore, the temperature (T) dependence of the fluctuation at both nuclei is very similar thro…
We present results of it ab initio LDA calculations of electronic structure of "next generation" layered ironpnictide High-Tc superconductor LiFeAs (Tc=18K). Obtained electronic structure of LiFeAs is very similar to recently studied ReOFeAs (Re=La,Ce,Pr,Nd,Sm) and AFe2As2 (A=Ba,Sr) compounds. Namely close to the Fermi level its electronic properties are also determined ma inly by Fe 3d-orbitals of FeAs4 two-dimensional layers. Band dispersions of LiFeAs are very similar to the LaOFeAs and BaFe2As2 systems as well as the shape of the Fe-3d density o f states and Fermi surface.
We report neutron scattering data and DFT calculations of the stoichiometric iron-arsenide superconductor Sr2VO3FeAs. Rietveld refinements of neutron powder patterns confirm the ideal composition without oxygen deficiencies. Experiments with polarized neutrons prove weak magnetic ordering in the V-sublattice of Sr2VO3FeAs at ~ 45 K with a probable propagation vector q = (1/8,1/8,0). The ordered moment of ~ 0.1 muB is too small to remove the V-3d bands from the Fermi level by magnetic exchange splitting, and much smaller than predicted from a recent LDA+U study. By using DFT calculations with a…
We have measured the reflectivity spectra of the iron based superconductor LiFeAs (Tc = 17.6 K) in the temperature range from 4 to 300 K. In the superconducting state (T < Tc), the clear opening of the optical absorption gap was observed below 25 cm-1, indicating an isotropic full gap formation. In the normal state (T > Tc), the optical conductivity spectra display a typical metallic behavior with the Drude type spectra at low frequencies, but we found that the introduction of the two Drude components best fits the data, indicating the multiband nature of this superconductor. A theoretical ana…
Through a systematic high resolution angle-resolved photoemission study of the iron pnictide compounds (Ba,Sr)Fe$_2$As$_2$, we show that the electronic structures of these compounds are significantly reconstructed across the spin density wave ordering, which cannot be described by a simple folding scenario of conventional density wave ordering. Moreover, we find that LDA calculations with an incorporated suppressed magnetic moment of 0.5$μ_{\tiny{\textrm{B}}}$ can match well the details in the reconstructed electronic structure, suggesting that the nature of magnetism in the pnictides is more …
$^{75}$As and $^{45}$Sc NMR measurements unravel the electronic state for Fe-based superconductors with perovskite-type blocking layers Ca$_4$(Mg,Ti)$_3$Fe$_2$As$_2$O$_{8-y}$ ($T_c^{onset}=47$ K) and Ca$_5$(Sc,Ti)$_4$Fe$_2$As$_2$O$_{11-y}$ ($T_c^{onset}=41$ K). In Ca$_5$(Sc,Ti)$_4$Fe$_2$As$_2$O$_{11-y}$, the nuclear spin relaxation rate $1/T_1$ shows pseudogap behavior below $\sim80$ K, suggesting that the electronic state is similar to that of LaFeAs(O,F) system with moderate electron doping. The presence of the pseudogap behavior gives an interpretation that the hole-like band (so-called $γ$…
We elucidate the magnetic phases and superconducting transition temperatures (Tc) in Sr2VFeAsO3-delta (21113V), an iron-based superconductor with a thick-blocking layer fabricated from a perovskite-related transition metal oxide. At low temperatures (T < 37.1 K), 21113V exhibited a superconducting phase in the range 0.031 =< delta =< 0.145 and an antiferromagnetic (AFM) iron sublattice in the range 0.267 =< delta =< 0.664. Mixed-valent vanadium exhibited a dominant AFM phase in 0.031 =< delta =< 0.088, and a partial ferrimagnetic (Ferri.) phase in the range 0.124 =< delta =< 0.664. The Ferri. …
Electronic structure of SrPd2Ge2 single crystals is studied by angle-resolved photoemission spectroscopy (ARPES), scanning tunneling spectroscopy (STS) and band-structure calculations within the local-density approximation (LDA). The STS measurements show single s-wave superconducting energy gap Δ(0) = 0.5 meV. Photon-energy dependence of the observed Fermi surface reveals a strongly three-dimensional character of the corresponding electronic bands. By comparing the experimentally measured and calculated Fermi velocities a renormalization factor of 0.95 is obtained, which is much smaller than …
The parent compounds of the recently discovered iron-arsenic (pnictide) high temperature superconductors transition into an intriguing spin density wave (SDW) phase at low temperatures. Progress in understanding this SDW state has been complicated by a complex band structure and by the fact that the spin, electronic, and structural degrees of freedom are closely intertwined in these compounds. Scanning tunneling microscopy (STM) measurements have added to this complexity by revealing different topographies with no consensus on the surface structure. In this paper, we use a combination of high-…
We unveil the novel physical origin of the insulating block checkerboard antiferromagnetism in vacancy-ordered K2Fe4Se5. Our first-principles electronic structure analysis reveals its incompatibility with a simple Fermi-surface nesting or Mott insulator scenario, and suggests the picture of coexisting itinerant and localized electronic states. Consistently, we demonstrate that it can be unified with the metallic collinear or bicollinear antiferromagnetism of the vacancy-free parent compounds LaOFeAs, BaFe2As2, or FeTe in the spin-fermion model. These results indicate that the blocking effects …
We investigate the electronic structures of iron-based superconductors having perovskite-like blocking layers, %Ca$_4$Al$_2$O$_6$Fe$_2$(As$_{1-x}$P$_x$)$_2$ from first principles. Ca$_4$Al$_2$O$_6$Fe$_2$P$_2$ and Ca$_4$Al$_2$O$_6$Fe$_2$As$_2$ from first principles. Ca$_4$Al$_2$O$_6$Fe$_2$P$_2$ is found to have two hole-like Fermi surfaces around $Γ$, and one hole-like Fermi surface around M in the unfolded Brillouin zone. This is in contrast with LaFePO, where no Fermi surface is found around M. The relationship of their band structures and measured transition temperatures of superconductivity…
