Emergence of an incipient ordering mode in FeSe

The structurally simplest Fe-based superconductor FeSe with a critical temperature $T_{c}\approx$ 8.5 K displays a breaking of the four-fold rotational symmetry at a temperature $T_{s}\approx 87$ K. We investigated the electronic properties of FeSe using scanning tunneling microscopy/spectroscopy (STM/S), magnetization, and electrical transport measurements. The results indicated two new energy scales (i) $T^{*} \approx$ 75 K denoted by an onset of electron-hole asymmetry in STS, enhanced spin fluctuations, and increased positive magnetoresistance; (ii) $T^{**} \approx$ 22 - 30 K, marked by opening up of a partial gap of about 8 meV in STS and a recovery of Kohler's rule. Our results reveal onset of an incipient ordering mode at $T^{*}$ and its nucleation below $T^{**}$. The ordering mode observed here, both in spin as well as charge channels, suggests a coupling between the spins with charge, orbital or pocket degrees of freedom.Comment: 5 pages, 4 figure

Impurity-induced bound states inside the superconducting gap of FeSe

We investigate the local density of states in the vicinity of a native dumbbell defect arising from an Fe vacancy in FeSe single crystals. The tunneling spectra close to the impurity display two bound states inside the superconducting gap, equally spaced with respect to zero energy but asymmetric in amplitude. Using spin-polarized density functional theory (DFT) calculations on realistic slab models with Fe vacancy, we show that such a defect does not induce a local magnetic moment. Therefore, the dumbbell defect is considered as non-magnetic. Thus, the in-gap bound states emerging from a non-magnetic defect-induced pair-breaking suggest a sign changing pairing state in this material.Comment: 8 pages, 6 figure

Superconducting gap structure of FeSe

The microscopic mechanism governing the zero-resistance flow of current in some iron-based, high-temperature superconducting materials is not well understood up to now. A central issue concerning the investigation of these materials is their superconducting gap symmetry and structure. Here we present a combined study of low-temperature specific heat and scanning tunnelling microscopy measurements on single crystalline FeSe. The results reveal the existence of at least two superconducting gaps which can be represented by a phenomenological two-band model. The analysis of the specific heat suggests significant anisotropy in the gap magnitude with deep gap minima. The tunneling spectra display an overall "U"-shaped gap close to the Fermi level away as well as on top of twin boundaries. These results are compatible with the anisotropic nodeless models describing superconductivity in FeSe.Comment: 8 pages, 5 figure

Mechanism of Skyrmion Attraction in Chiral Magnets near the Ordering Temperatures.

Isolated chiral skyrmions are investigated within the phenomenological Dzyaloshinskii model near the ordering temperatures of quasi-two-dimensional chiral magnets with Cnv symmetry and three-dimensional cubic helimagnets. In the former case, isolated skyrmions (IS) perfectly blend into the homogeneously magnetized state. The interaction between these particle-like states, being repulsive in a broad low-temperature (LT) range, is found to switch into attraction at high temperatures (HT). This leads to a remarkable confinement effect: near the ordering temperature, skyrmions exist only as bound states. This is a consequence of the coupling between the magnitude and the angular part of the order parameter, which becomes pronounced at HT. The nascent conical state in bulk cubic helimagnets, on the contrary, is shown to shape skyrmion internal structure and to substantiate the attraction between them. Although the attracting skyrmion interaction in this case is explained by the reduction of the total pair energy due to the overlap of skyrmion shells, which are circular domain boundaries with the positive energy density formed with respect to the surrounding host phase, additional magnetization "ripples" at the skyrmion outskirt may lead to attraction also at larger length scales. The present work provides fundamental insights into the mechanism for complex mesophase formation near the ordering temperatures and constitutes a first step to explain the phenomenon of multifarious precursor effects in that temperature region

Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem

The notion of strong electronic correlations arose in the context of d-metal oxides such as NiO but can be exemplified on systems as simple as the H2 molecule. Here we shed light on correlation effects on B62− clusters as found in MB6 hexaborides and show that the B 2p valence electrons are fairly correlated. B6-octahedron excitation energies computed for CaB6 and YbB6 agree with peak positions found by resonant inelastic x-ray scattering, providing a compelling picture for the latter. Our findings characterize these materials as very peculiar p-electron correlated systems and call for more involved many-body investigations within the whole hexaboride family, both alkaline- and rare-earth compounds, not only for N- but also (N ± 1)-states defining e. g. band gaps

Crystal-field effects competing with spin-orbit interactions in NaCeO2_2

Ce compounds feature a remarkable diversity of electronic properties, which motivated extensive investigations over the last decades. Inelastic neutron scattering represents an important tool for understanding their underlying electronic structures but in certain cases a straightforward interpretation of the measured spectra is hampered by the presence of strong vibronic couplings. The latter may give rise to extra spectral features, which complicates the mapping of experimental data onto standard multiplet diagrams. To benchmark the performance of embedded-cluster quantum chemical computational schemes for the case of $4f$ systems, we here address the Ce 4$f^1$ multiplet structure of NaCeO$_2$, an antiferromagnet with $D_{2d}$ magnetic-site symmetry for which neutron scattering measurements indicate only weak vibronic effects. Very good agreement with the experimental results is found in the computations, which validates our computational approach and confirms NaCeO$_2$ as a 4$f$ magnet in the intermediate coupling regime with equally strong 4$f$-shell spin-orbit and crystal-field interactions

Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels

The valence electronic structure of magnetic centers is one of the factors that determines the characteristics of a magnet. This may refer to orbital degeneracy, as for jeff = 1/2 Kitaev magnets, or near-degeneracy, e.g., involving the third and fourth shells in cuprate superconductors. Here we explore the inner structure of magnetic moments in group-5 lacunar spinels, fascinating materials featuring multisite magnetic units in the form of tetrahedral tetramers. Our quantum chemical analysis reveals a very colorful landscape, much richer than the single-electron, single-configuration description applied so far to all group-5 GaM4X8 chalcogenides, and clarifies the basic multiorbital correlations on M4 tetrahedral clusters: while for V strong correlations yield a wave-function that can be well described in terms of four V4+V3+V3+V3+ resonant valence structures, for Nb and Ta a picture of dressed molecular-orbital jeff = 3/2 entities is more appropriate. These internal degrees of freedom likely shape vibronic couplings, phase transitions, and the magneto-electric properties in each of these systems

Luxuriant correlation landscape in lacunar spinels: multiconfiguration expansions in molecular-orbital basis vs resonant valence structures

The valence structure of magnetic centers is one of the factors that determines the characteristics of a magnet. It may pertain to orbital degeneracy, as for $j_\text{eff}=1/2$ Kitaev magnets, or near-degeneracy, e.g. $3d$-$4s$, in cuprate superconductors. Here we explore the inner structure of magnetic moments in group-5 lacunar spinels, fascinating materials featuring multisite magnetic units in the form of tetrahedral tetramers. Our analysis reveals a very colorful landscape, much richer than the generic (...)$t_2^1$ single-configuration description applied so far to all group-5 Ga$M_4X_8$ chalcogenides, and clarifies the basic multiorbital correlations on $M_4$ units: while for V ions strong correlations yield a wave-function that can be well described in terms of four V$^{4+}$V$^{3+}$V$^{3+}$V$^{3+}$ resonant valence structures, for Nb and Ta a picture of dressed molecular-orbital-like $j_\text{eff}=3/2$ entities is more appropriate. These internal degrees of freedom likely shape vibronic couplings, phase transitions, and magneto-electric properties in each of these systems.Comment: 6 pages, 3 figure

Nematic state of the FeSe superconductor

We study the crystal structure of the tetragonal iron selenide FeSe and its nematic phase transition to the low-temperature orthorhombic structure using synchrotron x-ray and neutron scattering analyzed in both real and reciprocal space. We show that in the local structure the orthorhombic distortion associated with the electronically driven nematic order is more pronounced at short length scales. It also survives up to temperatures above 90 K where reciprocal-space analysis suggests tetragonal symmetry. Additionally, the real-space pair distribution function analysis of the synchrotron x-ray diffraction data reveals a tiny broadening of the peaks corresponding to the nearest Fe-Fe, nearest Fe-Se, and the next-nearest Fe-Se bond distances as well as the tetrahedral torsion angles at a short length scale of 20 angstr\"om. This broadening appears below 20 K and is attributed to a pseudogap. However, we did not observe any further reduction in local symmetry below orthorhombic down to 3 K. Our results suggest that the superconducting gap anisotropy in FeSe is not associated with any symmetry-lowering short-range structural correlations.Comment: 9 pages, 6 figure