Correlation-driven electronic nematicity in the Dirac semimetal BaNiS2.

In BaNiS2, a Dirac nodal line band structure exists within a two-dimensional Ni square lattice system, in which significant electronic correlation effects are anticipated. Using scanning tunneling microscopy (STM), we discover signs of correlated-electron behavior, namely electronic nematicity appearing as a pair of C2-symmetry striped patterns in the local density-of-states at ∼60 meV above the Fermi energy. In observations of quasiparticle interference, as well as identifying scattering between Dirac cones, we find that the striped patterns in real space stem from a lifting of degeneracy among electron pockets at the Brillouin zone boundary. We infer a momentum-dependent energy shift with d-form factor, which we model numerically within a density wave (DW) equation framework that considers spin-fluctuation-driven nematicity. This suggests an unusual mechanism driving the nematic instability, stemming from only a small perturbation to the Fermi surface, in a system with very low density of states at the Fermi energy. The Dirac points lie at nodes of the d-form factor and are almost unaffected by it. These results highlight BaNiS2 as a unique material in which Dirac electrons and symmetry-breaking electronic correlations coexist.

Mechanism of exotic density-wave and beyond-Migdal unconventional superconductivity in kagome metal AV3Sb5 (A = K, Rb, Cs).

Exotic quantum phase transitions in metals, such as the electronic nematic state, have been discovered one after another and found to be universal now. The emergence of unconventional density-wave (DW) order in frustrated kagome metal AV3Sb5 and its interplay with exotic superconductivity attract increasing attention. We find that the DW in kagome metal is the bond order, because the sizable intersite attraction is caused by the quantum interference among paramagnons. This mechanism is important in kagome metals because the geometrical frustration prohibits the freezing of paramagnons. In addition, we uncover that moderate bond-order fluctuations mediate sizable pairing glue, and this mechanism gives rise to both singlet s-wave and triplet p-wave superconductivity. Furthermore, characteristic pressure-induced phase transitions in CsV3Cb5 are naturally understood by the present theory. Thus, both the exotic density wave and the superconductivity in geometrically frustrated kagome metals are explained by the quantum interference mechanism.

SU(4) Valley+Spin Fluctuation Interference Mechanism for Nematic Order in Magic-Angle Twisted Bilayer Graphene: The Impact of Vertex Corrections.

In the magic-angle twisted bilayer graphene (MATBG), one of the most remarkable observations is the C_{3}-symmetry-breaking nematic state. We identify that the nematicity in MATBG is the E-symmetry ferro bond order, which is the modulation of correlated hopping integrals owing to the E-symmetry particle-hole pairing condensation. The nematicity in MATBG originates from prominent quantum interference among SU(4) valley+spin composite fluctuations. This novel "valley+spin fluctuation interference mechanism" is revealed by the density wave equation analysis for the realistic multiorbital Hubbard model for MATBG. We find that the nematic state is robust once three van Hove singularity points exist in each valley. This interference mechanism also causes novel time-reversal-symmetry-broken valley polarization accompanied by a charge loop current. We discuss interesting similarities and differences between MATBG and Fe-based superconductors.

Electronic and crystal structures ofLnFeAsO1-xHx(Ln= La, Sm) studied by x-ray absorption spectroscopy, x-ray emission spectroscopy, and x-ray diffraction: II pressure dependence.

We examine electronic and crystal structures of iron-based superconductorsLnFeAsO1-xHx(Ln= La, Sm) under pressure by means of x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES), and x-ray diffraction. In LaFeAsO the pre-edge peak on high-resolution XAS at the Fe-Kabsorption edge gains in intensity on the application of pressure up to 5.7 GPa and it saturates in the higher pressure region. We found integrated-absolute difference values on XES forLn= La, corresponding to a spin state, decline on the application of pressure, and then it is minimized when theTcapproaches the maximum at around 5 GPa. In contrast, such the optimum value was not detected forLn= Sm. We reveal that the superconductivity is closely related to the lower spin state forLn= La unlike Sm case. We observed that As height from the Fe basal plane and As-Fe-As angle on the FeAs4tetrahedron forLn= La deviate from the optimum values of the regular tetrahedron in superconducting (SC) phase, which has been widely accepted structural guide to SC thus far. In contrast, the structural parameters were held near the optimum values up to ∼15 GPa forLn= Sm.

Electronic and crystal structures ofLnFeAsO1-xHx(Ln= La, Sm) studied by x-ray absorption spectroscopy, x-ray emission spectroscopy, and x-ray diffraction (part I: carrier-doping dependence).

A carrier doping by a hydrogen substitution in LaFeAsO1-xHxis known to cause two superconducting (SC) domes with the magnetic order at both end sides of the doping. In contrast, SmFeAsO1-xHxhas a similar phase diagram but shows single SC dome. Here, we investigated the electronic and crystal structures for iron oxynitrideLnFeAsO1-xHx(Ln= La, Sm) with the range ofx= 0-0.5 by using x-ray absorption spectroscopy, x-ray emission spectroscopy, and x-ray diffraction. For both compounds, we observed that the pre-edge peaks of x-ray absorption spectra near the Fe-Kedge were reduced in intensity on doping. The character arises from the weaker As-Fe hybridization with the longer As-Fe distance in the higher doped region. We can reproduce the spectra near the Fe-Kedge according to the Anderson impurity model with realistic valence structures using the local-density approximation (LDA) plus dynamical mean-field theory (DMFT). ForLn= Sm, the integrated-absolute difference (IAD) analysis from x-ray Fe-Kßemission spectra increases significantly. This is attributed to the enhancement of magnetic moment of Fe 3delectrons stemming from the localized picture in the higher doped region. A theoretical simulation implementing the self-consistent vertex-correction method reveals that the single dome superconducting phase forLn= Sm arises from a better nesting condition in comparison withLn= La.

Iron arsenides with three-dimensional FeAs layer networks: Can(n+1)/2(Fe1-xPtx)(2+3n)Ptn(n-1)/2As(n+1)(n+2)/2 (n = 2, 3).

We report the comprehensive studies between synchrotron X-ray diffraction, electrical resistivity and magnetic susceptibility experiments for the iron arsenides Can(n+1)/2(Fe1-xPtx)(2+3n)Ptn(n-1)/2As(n+1)(n+2)/2 for n = 2 and 3. Both structures crystallize in the monoclinic space group P21/m (#11) with three-dimensional FeAs structures. The horizontal FeAs layers are bridged by inclined FeAs planes through edge-sharing FeAs5 square pyramids, resulting in triangular tunneling structures rather than the simple layered structures found in conventional iron arsenides. n = 3 system shows a sign of superconductivity with a small volume fraction. Our first-principles calculations of these systems clearly indicate that the Fermi surfaces originate from strong Fe-3d characters and the three-dimensional nature of the electric structures for both systems, thus offering the playgrounds to study the effects of dimensionality on high Tc superconductivity.

Sign-Reversing Orbital Polarization in the Nematic Phase of FeSe due to the C_{2} Symmetry Breaking in the Self-Energy.

To understand the nematicity in Fe-based superconductors, nontrivial k dependence of the orbital polarization [ΔE_{xz}(k), ΔE_{yz}(k)] in the nematic phase, such as the sign reversal of the orbital splitting between Γ and X, Y points in FeSe, provides significant information. To solve this problem, we study the spontaneous symmetry breaking with respect to the orbital polarization and spin susceptibility self-consistently. In FeSe, due to the sign-reversing orbital order, the hole and electron pockets are elongated along the k_{y} and k_{x} axes, respectively, consistently with experiments. In addition, an electron pocket splits into two Dirac cone Fermi pockets while increasing the orbital polarization. The orbital order in Fe-based superconductors originates from the strong positive feedback between the nematic orbital order and spin susceptibility.

High-Tc superconductivity near the anion height instability in Fe-based superconductors: analysis of LaFeAsO(1-x)H(x).

The isostructural transition in the tetragonal phase with a sizable change in the anion height, is realized in heavily H-doped LaFeAsO and (La,P) codoped CaFe2As2. In these compounds, the superconductivity with higher Tc (40-50 K) is realized near the isostructural transition. To find the origin of the anion-height instability and the role in realizing the higher-Tc state, we develop the orbital-spin fluctuation theory by including the vertex correction. We analyze LaFeAsO(1-x)H(x) and find that the non-nematic orbital fluctuations, which induce the anion-height instability, are automatically obtained at x∼0.5, in addition to the conventional nematic orbital fluctuations at x∼0. The non-nematic orbital order triggers the isostructural transition, and its fluctuation would be a key ingredient to realize higher-Tc superconductivity of order 50 K.

Orbital nematic instability in the two-orbital Hubbard model: renormalization-group + constrained RPA analysis.

Motivated by the nematic electronic fluid phase in Sr(3)Ru(2)O(7), we develop a combined scheme of the renormalization-group method and the random-phase-approximation-type method, and analyze orbital susceptibilities of the (d(xz), d(yz))-orbital Hubbard model with high accuracy. It is confirmed that the present model exhibits a ferro-orbital instability near the magnetic or superconducting quantum criticality, due to the Aslamazov-Larkin-type vertex corrections. This mechanism of orbital nematic order presents a natural explanation for the nematic order in Sr(3)Ru(2)O(7), and is expected to be realized in various multiorbital systems, such as Fe-based superconductors.

Self-consistent vertex correction analysis for iron-based superconductors: mechanism of Coulomb interaction-driven orbital fluctuations.

We study the mechanism of orbital or spin fluctuations due to multiorbital Coulomb interaction in iron-based superconductors, going beyond the random-phase approximation. For this purpose, we develop a self-consistent vertex correction (VC) method, and find that multiple orbital fluctuations in addition to spin fluctuations are mutually emphasized by the "multimode interference effect" described by the VC. Then, both antiferro-orbital and ferro-orbital (=nematic) fluctuations simultaneously develop for J/U~0.1, both of which contribute to the s-wave superconductivity. Especially, the ferro-orbital fluctuations give the orthorhombic structure transition as well as the softening of shear modulus C(66).

Orbital-fluctuation-mediated superconductivity in iron pnictides: analysis of the five-orbital Hubbard-Holstein model.

In iron pnictides, we find that the moderate electron-phonon interaction due to the Fe-ion oscillation can induce the critical d-orbital fluctuations, without being prohibited by the Coulomb interaction. These fluctuations give rise to the strong pairing interaction for the s-wave superconducting (SC) state without sign reversal (s(++)-wave state), which is consistent with experimentally observed robustness of superconductivity against impurities. When the magnetic fluctuations due to Coulomb interaction are also strong, the SC state shows a smooth crossover from the s-wave state with sign reversal (s(+/-)-wave state) to the s(++)-wave state as impurity concentration increases.

Violation of Anderson's theorem for the sign-reversing s-wave state of iron-pnictide superconductors.

Based on the five-orbital model, we study the effect of local impurity in iron pnictides, and find that the interband impurity scattering is promoted by the d-orbital degree of freedom. This fact means that the fully gapped sign-reversing s-wave state, which is predicted by spin fluctuation theories, is very fragile against impurities. In the BCS theory, only 1% impurities with intermediate strength induce huge pair breaking, resulting in the large in-gap state and prominent reduction in Tc, contrary to the prediction based on simple orbital-less models. The present study provides a stringent constraint on the pairing symmetry and the electronic states in iron pnictides.

Unconventional pairing originating from the disconnected Fermi surfaces of superconducting LaFeAsO1-xFx.

For a newly discovered iron-based high T_{c} superconductor LaFeAsO1-xFx, we have constructed a minimal model, where inclusion of all five Fe d bands is found to be necessary. The random-phase approximation is applied to the model to investigate the origin of superconductivity. We conclude that the multiple spin-fluctuation modes arising from the nesting across the disconnected Fermi surfaces realize an extended s-wave pairing, while d-wave pairing can also be another candidate.

Unified origin for the 3D magnetism and superconductivity in NaxCoO2.

We analyze the origin of the three-dimensional (3D) magnetism observed in nonhydrated Na-rich Na(x)CoO2 within an itinerant spin picture using a 3D Hubbard model. The origin is identified as the 3D nesting between the inner and outer portions of the Fermi surface, which arise due to the local minimum structure of the a(1g) band at the Gamma-A line. The calculated spin wave dispersion strikingly resembles the neutron scattering result. We argue that this 3D magnetism and the spin fluctuations responsible for superconductivity in the hydrated systems share essentially the same origin.

Off-site repulsion-induced triplet superconductivity: a possibility for chiral p(x+y)-wave pairing in Sr2RuO4.

In order to probe the effect of charge fluctuations on triplet pairing, we study the pairing symmetry in the one-band Hubbard model having the off-site Coulomb repulsion (V) on top of the on-site repulsion as a model for the gamma band of Sr2RuO4, a strong candidate for a triplet pairing superconductor. The result, obtained with the dynamical cluster approximation combined with the quantum Monte Carlo method, and confirmed from the fluctuation exchange approximation, shows that while d(x(2)-y(2)) pairing dominates over p in the absence of V, introduction of V makes p(x+y) and d(xy) dominant. The gap function for the chiral p(x+y)+ip(x-y) has nodes that are consistent with the recent measurement of specific heat in rotated magnetic fields in the ruthenate. This suggests that the off-site repulsion may play an essential role in triplet superconductivity in this material.