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We present temperature-dependent single-crystal diffraction results on seven antifluorite-type $A_2MeX_6$ compounds with $Me$=Os or Ir: K$_2$OsCl$_6$, $A_2$OsBr$_6$ with $A$=K, Rb, Cs and NH$_4$, and K$_2$Ir$X_6$ with $X$=Cl and Br. The structural transitions in this family arise from $MeX_6$ octahedron rotations that generate a rich variety of symmetries depending on the rotation axis and stacking schemes. In order to search for local distortions in the high-symmetry phase we perform refinements of anharmonic atomic displacement parameters with comprehensive data sets. Even at temperatures close to the onset of structural distortions, these refinements only yield a small improvement indicating only small anharmonic effects. The phase transitions in these antifluorites are essentially of displacive character. However, some harmonic displacement parameters are very large reflecting soft phonon modes with the softening covering large parts of the Brillouin zone. The occurrence of the rotational transitions in the antifluorite-type family can be remarkably well analyzed in terms of a tolerance factor of ionic radii., Comment: 18 pages, 8 figures

We develop a new theoretical framework for describing light-matter interactions in cavity quantum electrodynamics (QED), optimized for efficient convergence at arbitrarily strong coupling strengths and is naturally applicable to low-dimensional materials. This new Hamiltonian is obtained by applying a unitary gauge transformation on the p$\cdot$A Hamiltonian, with a shift on both the matter coordinate and the photonic coordinate, then performing a phase rotation and transforming in the reciprocal space of the matter. By formulating the light-matter interaction in terms of an upper-bounded effective coupling parameter, this method allows one to easily converge eigenspectra calculations for any coupling strength, even far into the ultra-strong and deep-strong coupling regimes. We refer to this new approach as the Reciprocal Asymptotically Decoupled (RAD) Hamiltonian. The RAD Hamiltonian allows for a fast convergence of the polariton eigenspectrum with a much smaller matter and photon basis, compared to the commonly used p$\cdot$A or dipole gauge Hamiltonians. The RAD Hamiltonian also allows one to go beyond the commonly used long-wavelength approximation and accurately describes the spatial variations of the field inside the cavity, which ensures the conservation of momentum between light and matter.

Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications have recently become one of the most prominent and active fields that connects the communities of chemistry and quantum optics. Modeling of such polaritonic phenomena using ab initio approaches calls for new methodologies, leading to the reinvention of many commonly used electronic structure methods, such as Hartree-Fock, density functional, and coupled cluster theories. In this work, we explore the formally exact diffusion quantum Monte Carlo approach (DQMC) to obtain numerical solutions to the polaritonic ground state during the dissociation of the H$_2$ molecular system. We examine various electron-nuclear-photon properties throughout the dissociation, such as changes to the minimum of the cavity Born-Oppenheimer surface, the localization of the electronic wavefunction, and the average mode occupation. Finally, we directly compare our results to that obtained with state-of-the-art, yet approximate, polaritonic coupled cluster approaches.

Inelastic neutron scattering experiments combining time-of-flight and polarized techniques yield a comprehensive picture of the magnon dispersion in multiferroic TbMnO3 including the dynamic chirality. Taking into account only Mn3+ moments, spin-wave calculations including nearest-neighbor interactions, frustrating next-nearest neighbor exchange as well as single-ion anisotropy and antisymmetric terms describe the energy dispersion and the distribution of neutron scattering intensity in the multiferroic state very well. Polarized neutron scattering reveals strong dynamic chirality of both signs that may be controlled by external electric fields in the multiferroic phase. Also above the onset of long-range multiferroic order in zero electric field, a small inelastic chiral component can be inverted by an electric field. The microscopic spin-wave calculations fully explain also the dynamic chirality of magnetic excitations, which is imprinted by the static chirality of the multiferroic phase. The ordering of Tb3+ moments at lower temperature reduces the broadening of magnons but also renders the magnon dispersion more complex., Comment: 20 pages, 19 figures

The magnetic excitations in ferromagnetic SrRuO$_3$ were studied by inelastic neutron scattering combining experiments on triple-axis and time-of-flight spectrometers with and without polarization analysis. A quadratic spin-wave dispersion with an anisotropy gap describes the low-energy low-temperature response. The magnon dispersion extends to at least 35 meV and there is no direct evidence for a continuum of Stoner excitations below this energy. However, the magnon response is weakened at higher energy. In addition to the anomalous softening of the spin-wave stiffness and of the gap, which is induced by the topology of the Bloch states, the magnon excitations are broadened in energy and this effect increases upon heating.

Light-matter interaction not only plays an instrumental role in characterizing materials' properties via various spectroscopic techniques but also provides a general strategy to manipulate material properties via the design of novel nanostructures. This perspective summarizes recent theoretical advances in modeling light-matter interactions in chemistry, mainly focusing on plasmon and polariton chemistry. The former utilizes the highly localized photon, plasmonic hot electrons, and local heat to drive chemical reactions. In contrast, polariton chemistry modifies the potential energy curvatures of bare electronic systems, and hence their chemistry, via forming light-matter hybrid states, so-called polaritons. The perspective starts with the basic background of light-matter interactions, molecular quantum electrodynamics theory, and the challenges of modeling light-matter interactions in chemistry. Then, the recent advances in modeling plasmon and polariton chemistry are described, and future directions toward multiscale simulations of light-matter interaction-mediated chemistry are discussed.

We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule-cavity hybrid systems. The adiabatic-Fock states, which are the tensor product states of the adiabatic electronic states of the molecule and photon Fock states, are used as the locally well-defined diabatic states for the dynamics propagation. These locally well-defined diabatic states allow using any diabatic quantum dynamics methods for dynamics propagation, and the definition of these states will be updated at every nuclear time step. We use several recently developed non-adiabatic mapping approaches as the diabatic dynamics methods to simulate polariton quantum dynamics in a Shin-Metiu model coupled to an optical cavity. The results obtained from the mapping approaches provide very accurate population dynamics compared to the numerically exact method and outperform the widely used mixed quantum-classical approaches, such as the Ehrenfest dynamics and the fewest switches surface hopping approach. We envision that the generalized QD scheme developed in this work will provide a powerful tool to perform the non-adiabatic polariton simulations by allowing a direct interface between the diabatic dynamics methods and ab initio polariton information.

The mixed-valent iridate Ba3InIr2O9 has been discussed as a promising candidate for quantum spin-liquid behavior. The compound exhibits Ir$^{4.5+}$ ions in face-sharing IrO6 octahedra forming Ir2O9 dimers with three t2g holes per dimer. Our results establish Ba3InIr2O9 as a cluster Mott insulator. Strong intra-dimer hopping delocalizes the three t2g holes in quasi-molecular dimer states while inter-dimer charge fluctuations are suppressed by Coulomb repulsion. The magnetism of Ba3InIr2O9 emerges from spin-orbit entangled quasi-molecular moments with yet unexplored interactions, opening up a new route to unconventional magnetic properties of 5d compounds. Using single-crystal x-ray diffraction we find the monoclinic space group C2/c already at room temperature. Dielectric spectroscopy shows insulating behavior. Resonant inelastic x-ray scattering (RIXS) reveals a rich excitation spectrum below 1.5 eV with a sinusoidal dynamical structure factor that unambiguously demonstrates the quasi-molecular character of the electronic states. Below 0.3 eV, we observe a series of excitations. According to exact diagonalization calculations, such low-energy excitations reflect the proximity of Ba3InIr2O9 to a hopping-induced phase transition based on the condensation of a quasi-molecular spin-orbit exciton. The dimer ground state roughly hosts two holes in a bonding j=1/2 orbital and the third hole in a bonding j=3/2 orbital., Comment: 14 pages, 10 figures, V2: published version, minor changes

In Ca2RuO4, the competition of spin-orbit coupling $\zeta$ and tetragonal crystal field splitting $\Delta_{CF}$ has been discussed controversially for many years. The orbital occupation depends on $\Delta_{CF}/\zeta$, which allows us to address this ratio via the optical spectral weights of the lowest intersite Mott-Hubbard excitations. We study the optical conductivity of Ca$_2$Ru$_{0.99}$Ti$_{0.01}$O$_4$ in the range of 0.75 - 5 eV by ellipsometry, using the large single crystals that can be grown for small Ti concentrations. Based on a local multiplet calculation, our analysis results in $2.4 \leq \Delta_{CF}/\zeta \leq 4$ at 15 K. The dominant crystal field yields a ground state close to xy orbital order but spin-orbit coupling is essential for a quantitative description of the properties. Furthermore, we observe a pronounced decrease of $\Delta_{CF}$ with increasing temperature, as expected based on the reduction of octahedral distortions., Comment: 12 pages, 10 figures

We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC methods using both the square and the triangle windowing schemes as well as the recently proposed electronic zero-point-energy correction scheme (so-called the gamma correction). We use the quasi-diabatic propagation scheme to directly interface the diabatic SQC methods with adiabatic electronic structure calculations. Our results showcase the drastic improvement of the accuracy by using the trajectory-adjusted gamma-corrections, which outperform the widely used trajectory surface hopping method with decoherence corrections. These calculations provide useful and non-trivial tests to systematically investigate the numerical performance of various diabatic quantum dynamics approaches, going beyond simple diabatic model systems that have been used as the major workhorse in the quantum dynamics field. At the same time, these available benchmark studies will also likely foster the development of new quantum dynamics approaches based on these techniques.

The recently discovered material Cs$_3$Fe$_2$Br$_9$ contains Fe$_2$Br$_9$ bi-octahedra forming triangular layers with hexagonal stacking along the $c$ axis. In contrast to isostructural Cr-based compounds, the zero-field ground state is not a nonmagnetic $S=0$ singlet-dimer state. Instead, the Fe$_2$Br$_9$ bi-octahedra host semiclassical $S=5/2$ Fe$^{3+}$ spins with a pronounced easy-axis anisotropy along $c$ and interestingly, the intra-dimer spins are ordered ferromagnetically. The high degree of magnetic frustration due to (various) competing intra- and inter-dimer couplings leads to a surprisingly rich magnetic phase diagram. Already the zero-field ground state is reached via an intermediate phase, and the high-field magnetization and thermal expansion data for $H\parallel c$ identify ten different ordered phases. Among them are phases with constant magnetization of 1/3, respectively 1/2 of the saturation value, and several transitions are strongly hysteretic with pronounced length changes reflecting strong magnetoelastic coupling., Comment: 11 pages, 12 figures (minor corrections and 3 additional have been included in V3)

The magnetic structure and the multiferroic relaxation dynamics of NaFeGe$_2$O$_6$ were studied by neutron scattering on single crystals partially utilizing polarization analysis. In addition to the previously reported transitions, the incommensurate spiral ordering of Fe$^{3+}$ moments in the $ac$ plane develops an additional component along the crystallographic $b$ direction below $T\approx 5\text{ K}$, which coincides with a lock-in of the incommensurate modulation. The quasistatic control of the spin-spiral handedness, respectively of the vector chirality, by external electric fields proves the invertibility of multiferroic domains down to the lowest temperature. Time-resolved measurements of the multiferroic domain inversion in NaFeGe$_2$O$_6$ reveal a simple temperature and electric-field dependence of the multiferroic relaxation that is well described by a combined Arrhenius-Merz relation, as it has been observed for TbMnO$_3$. The maximum speed of domain wall motion is comparable to the spin wave velocity.

The crystal and magnetic structure of multiferroic LiFe(WO$_4$)$_2$ were investigated by temperature and magnetic-field dependent specific heat, susceptibility and neutron diffraction experiments on single crystals. Considering only the two nearest-neighbour magnetic interactions, the system forms a $J_1$, $J_2$ magnetic chain but more extended interactions are sizeable. Two different magnetic phases exhibiting long-range incommensurate order evolve at $T_{\text{N}1}\approx 22.2 \text{ K}$ and $T_{\text{N}2}\approx 19 \text{ K}$. First, a spin-density wave develops with moments lying in the $ac$ plane. In its multiferroic phase below $T_{\text{N}2}$, LiFe(WO$_4$)$_2$ exhibits a spiral arrangement with an additional spin-component along $b$. Therefore, the inverse Dzyaloshinskii-Moriya mechanism fully explains the multiferroic behavior in this material. A partially unbalanced multiferroic domain distribution was observed even in the absence of an applied electric field. For both phases only a slight temperature dependence of the incommensurability was observed and there is no commensurate phase emerging at low temperature or at finite magnetic fields up to $6\text{ T}$. LiFe(WO$_4$)$_2$ thus exhibits a simple phase diagram with the typical sequence of transitions for a type-II multiferroic material., Comment: This manuscript has been accepted as a regular article in PRB: https://journals.aps.org/prb/accepted/fb07cO25Le41de3ae74211d6e869185cdc06df242

The magnetic excitations in Sr$_2$RuO$_4$ are studied by polarized and unpolarized neutron scattering experiments as a function of temperature. At the scattering vector of the Fermi-surface nesting with a half-integer out-of-plane component, there is no evidence for the appearance of a resonance excitation in the superconducting phase. The body of existing data indicates weakening of the scattered intensity in the nesting spectrum to occur at very low energies. The nesting signal persists up to 290 K but is strongly reduced. In contrast, a quasi-ferromagnetic contribution maintains its strength and still exhibits a finite width in momentum space.

The structural distortion and magnetoelastic coupling induced through commensurate magnetism has been investigated by neutron diffraction in structurally related MnWO$_4$ and NaFe(WO$_4$)$_2$. Both systems exhibit a competition of incommensurate spiral and commensurate spin up-up-down-down ordering along the magnetic chains. In the latter commensurate phases, the alternatingly parallel and antiparallel arrangement of Fe$^{3+}$ respectively Mn$^{2+}$ moments leads to sizeable bond-angle modulation and thus to magnetic dimerization. For NaFe(WO$_4$)$_2$ this structural distortion has been determined to be strongest for the low-field up-up-down-down arrangement, and the structural refinement yields a bond-angle modulation of $\pm 1.15(16)$ degrees. In the commensurate phase of MnWO$_4$, superstructure reflections signal a comparable structural dimerization and thus strong magneto-elastic coupling different to that driving the multiferroic order. Pronounced anharmonic second- and third-order reflections in the incommensurate and multiferroic phase of MnWO$_4$ result from tiny commensurate fractions that can depin multiferroic domains.

Combining quasistatic and time-resolved transport measurements with X-ray and neutron diffraction experiments we study the non-equilibrium states that arise in pure and in Ti substituted Ca$_2$RuO$_4$ under the application of current densities. Time-resolved studies of the current-induced switching find a slow conductance relaxation that can be identified with heating and a fast one that unambiguously proves an intrinsic mechanism. The current-induced phase transition leads to complex diffraction patterns. Separated Bragg reflections that can be associated with the metallic and insulating phases by their lattice parameters, indicate a real structure with phase coexistence that strongly varies with temperature and current strength. A third contribution with a $c$ lattice constant in between those of metallic and insulating phases appears upon cooling. At low current densities, this additional phase appears below $\sim$100 K and is accompanied by a suppression of the antiferromagnetic order that otherwise can coexist with current carrying states. A possible origin of the intermediate phase is discussed.

Spin-resonance modes (SRM) are taken as evidence for magnetically driven pairing in Fe-based superconductors, but their character remains poorly understood. The broadness, the splitting and the spin-space anisotropies of SRMs contrast with the mostly accepted interpretation as spin excitons. We study hole-doped Ba$_{1-x}$Na$_x$Fe$_2$As$_2$ that displays a spin reorientation transition. This reorientation has little impact on the overall appearance of the resonance excitations with a high-energy isotropic and a low-energy anisotropic mode. However, the strength of the anisotropic low-energy mode sharply peaks at the highest doping that still exhibits magnetic ordering resulting in the strongest SRM observed in any Fe-based superconductor so far. This remarkably strong SRM is accompanied by a loss of about half of the magnetic Bragg intensity upon entering the SC phase. Anisotropic SRMs thus can allow the system to compensate for the loss of exchange energy arising from the reduced antiferromagnetic correlations within the SC state., Comment: 10 pages, 5 figures, 1 table

The magnetization-density distribution in the metallic ferromagnet SrRuO$_3$ was studied by means of polarized neutron diffraction. The analyzes by multipole refinements and by the maximum entropy method consistently reveal a strong polarization of all oxygen sites carrying 30\% of the total magnetization. The spin-density distribution on the Ru site exhibits a nearly cubic shape in agreement with an almost equal occupation of $t_{2g}$ orbitals and $pd$ hybridization. The experimental analysis is well reproduced by density functional calculations. There is no qualitative change in the magnetization distribution between 2 and 200 K., Comment: 6 pages, 6 figures

We establish the double perovskite Ba$_2$CeIrO$_6$ as a nearly ideal model system for j=1/2 moments, with resonant inelastic x-ray scattering indicating a deviation of less than 1% from the ideally cubic j=1/2 state. The local j=1/2 moments form an fcc lattice and are found to order antiferromagnetically at $T_N$=14K, more than an order of magnitude below the Curie-Weiss temperature. Model calculations show that the geometric frustration of the fcc Heisenberg antiferromagnet is further enhanced by a next-nearest neighbor exchange, indicated by ab initio theory. Magnetic order is driven by a bond-directional Kitaev exchange and by local distortions via a strong magneto-elastic effect - both effects are typically not expected for j=1/2 compounds making Ba2CeIrO6 a riveting example for the rich physics of spin-orbit entangled Mott insulators., Comment: published version, 10 pages, 7 figures

We have performed optical microscopy, micro-photoelectron spectroscopy, and micro-Raman scattering measurements on Y$_{0.63}$Ca$_{0.37}$TiO$_3$ single crystals in order to clarify the interplay between the microstructure and the temperature dependent electronic transport mechanisms in this material. Optical microscopy observations reveal dark and bright domain patterns on the surface with length scales of the order of several to a hundred micrometers showing a pronounced temperature dependent evolution. Spatially resolved photoelectron spectroscopy measurements show the different electronic character of these domains. Using micro-Raman spectroscopy, we observe a distinct temperature dependence of the crystal structure of these domains. On the basis of these findings the different domains are assigned to insulating and metallic volume fractions, respectively. By decreasing the temperature, the volume fraction of the conducting domains increases, hence allowing the electrons to percolate through the sample at temperatures lower than $\sim$150 K., Comment: 6 pages, 4 figures

Triplet pairing in Sr2RuO4 was initially suggested based on the hypothesis of strong ferromagnetic spin fluctuations. Using polarized inelastic neutron scattering, we accurately determine the full spectrum of spin fluctuations in Sr2RuO4. Besides the well-studied incommensurate magnetic fluctuations we do find a sizeable quasiferromagnetic signal, quantitatively consistent with all macroscopic and microscopic probes. We use this result to address the possibility of magnetically-driven triplet superconductivity in Sr2RuO4. We conclude that, even though the quasiferromagnetic signal is stronger and sharper than previously anticipated, spin fluctuations alone are not enough to generate a triplet state strengthening the need for additional interactions or an alternative pairing scenario.

Physical properties of colloidal materials can be modified by addition of nanoparticles. Within a model of like-charged mixtures of particles governed by effective electrostatic interactions, we explore the influence of charged nanoparticles on the structure and thermodynamic phase stability of charge-stabilized colloidal suspensions. Focusing on salt-free mixtures of particles of high size and charge asymmetry, interacting via repulsive Yukawa effective pair potentials, we perform molecular dynamics simulations and compute radial distribution functions and static structure factors. Analysis of these structural properties indicates that increasing the charge and concentration of nanoparticles progressively weakens correlations between charged colloids. We show that addition of charged nanoparticles to a suspension of like-charged colloids can induce a colloidal crystal to melt and can facilitate aggregation of a fluid suspension due to attractive van der Waals interactions. We attribute the destabilizing influence of charged nanoparticles to enhanced screening of electrostatic interactions, which weakens repulsion between charged colloids. This interpretation is consistent with recent predictions of an effective interaction theory of charged colloid-nanoparticle mixtures., Comment: 13 pages, 15 figures

Like most perovskites, SrRuO$_3$ exhibits structural phase transitions associated with rotations of the RuO$_6$ octahedra. The application of moderate magnetic fields in the ferromagnetically ordered state allows one to fully control these structural distortions, although the ferromagnetic order occurs at six times lower temperature than the structural distortion. Our neutron diffraction and macroscopic measurements unambiguously show that magnetic fields rearrange structural domains, and that for the field along a cubic [110]$_c$ direction a fully detwinned crystal is obtained. Subsequent heating above the Curie temperature causes a magnetic shape-memory effect, where the initial structural domains recover.

All-electrical control of a dynamic magnetoelectric effect is demonstrated in a classical multiferroic manganite DyMnO3, a material containing coupled antiferromagnetic and ferroelectric orders. Due to intrinsic magnetoelectric coupling with electromagnons a linearly polarized terahertz light rotates upon passing through the sample. The amplitude and the direction of the polarization rotation are defined by the orientation of ferroelectric domains and can be switched by static voltage. These experiments allow the terahertz polarization to be tuned using the dynamic magnetoelectric effect.

The magnon dispersion of Ca$_2$RuO$_4$ has been studied by polarized and unpolarized neutron scattering experiments on crystals containing 0, 1 and 10 % of Ti. The entire dispersion of transverse magnons can be well described by a conventional spin-wave model with interaction and anisotropy parameters that agree with density functional theory calculations. Spin-orbit coupling strongly influences the magnetic excitations, which is most visible in large energies of the magnetic zone-center modes arising from magnetic anisotropy. We find evidence for a low-lying additional mode that exhibits strongest scattering intensity near the antiferromagnetic zone center. This extra signal can be explained by a sizable magnetic moment of 0.11 Bohr magnetons on the apical oxygens parallel to the Ru moment, which is found in the density functional theory calculations. The energy and the signal strength of the additional branch are well described by taking into account this oxygen moment with weak ferromagnetic coupling between Ru and O moments., Comment: 14 pages, 11 figures

Inelastic neutron scattering experiments on Sr2RuO4 determine the spectral weight of the nesting induced magnetic fluctuations across the superconducting transition. There is no observable change at the superconducting transition down to an energy of ~0.35 meV, which is well below the 2 delta values reported in several tunneling experiments. At this and higher energies magnetic fluctuations clearly persist in the superconducting state. Only at energies below ~0.3 meV evidence for partial suppression of spectral weight in the superconducting state can be observed. This strongly suggests that the one-dimensional bands with the associated nesting fluctuations do not form the active, highly gapped bands in the superconducting pairing in Sr2RuO4., Comment: accepted in Phys. Rev. Lett. (2017)

Polarized inelastic neutron scattering experiments were performed to study magnetic excitations in the normal and superconducting phases of Co-underdoped BaFe$_2$As$_2$, which exhibits coexistence of antiferromagnetic order and superconductivity. In the normal state the antiferromagnetic order results in broadened spin gaps opening in all three spin directions that are reminiscent of the magnetic response in pure antiferromagnetic BaFe$_2$As$_2$. In particular longitudinal excitations exhibit a large gap. In the superconducting state we find two distinct resonance excitations, which both are anisotropic in spin-space, and which both do not appear in the longitudinal polarization channel. This behavior contrasts to previous polarized neutron results on samples near optimum or higher doping. The gap in the longitudinal fluctuations arising from the antiferromagnetic order seems to be sufficiently larger than twice the superconducting gap to suppress any interplay with the superconducting state. This suppressed low-energy weight of longitudinal fluctuations can explain the reduced superconducting transition temperature in underdoped BaFe$_2$As$_2$ and indicates that the coexistence of antiferromagnetism and superconductivity occurs locally.

The crystal structure of the double tungstate NaFe(WO$_4$)$_2$ arises from that of the spin-driven multiferroic MnWO$_4$ by inserting non-magnetic Na layers. NaFe(WO$_4$)$_2$ exhibits a three-dimensional incommensurate spin-spiral structure at low temperature and zero magnetic field, which, however, competes with commensurate order induced by magnetic field. The incommensurate zero-field phase corresponds to the condensation of a single irreducible representation but it does not imply ferroelectric polarization because spirals with opposite chirality coexist. Sizable anharmonic modulations emerge in this incommensurate structure, which are accompanied by large magneto-elastic anomalies, while the onset of the harmonic order is invisible in the thermal expansion coefficient. In magnetic fields applied along the monoclinic axis, we observe a first-order transition to a commensurate structure that again is accompanied by large magneto-elastic effects. The large magnetoelastic coupling, a reduction of the $b$ lattice parameter, is thus associated only with the commensurate order. Upon releasing the field at low temperature, the magnetic order transforms to another commensurate structure that considerably differs from the incommensurate low-temperature phase emerging upon zero-field cooling. The latter phase, which exhibits a reduced ordered moment, seems to be metastable., Comment: 15 pages, accepted in Physical Review B

The mechanism of Cooper pair formation in iron-based superconductors remains a controversial topic. The main question is whether spin or orbital fluctuations are responsible for the pairing mechanism. To solve this problem, a crucial clue can be obtained by examining the remarkable enhancement of magnetic neutron scattering signals appearing in a superconducting phase. The enhancement is called spin resonance for a spin fluctuation model, in which their energy is restricted below twice the superconducting gap value (2Ds), whereas larger energies are possible in other models such as an orbital fluctuation model. Here we report the doping dependence of low-energy magnetic excitation spectra in Ba1-xKxFe2As2 for 0.5

SrRuO3 is a highly interesting material due to its anomalous-metal properties related with ferromagnetism and its relevance as conductive perovskite layer or substrate in heterostructure devices. We have used optical floating zone technique in an infrared image furnace to grow large single crystals of SrRuO3 with volumes attaining several hundred mm3. Crystals obtained for optimized growth parameters exhibit a high ferromagnetic Curie temperature of 165 K and a low-temperature magnetization of 1.6 muB at a magnetic field of 6 T. The high quality of the crystals is further documented by large residual resistance ratios of 75 and by crystal structure and chemical analyzes. With these crystals the magnetic anisotropy could be determined., Comment: 7 pages, 6 figures

The magnon disp ersion in Ca2RuO4 has been determined by inelastic neutron scattering on single crytals containing 1% of Ti. The dispersion is well described by a conventional Heisenberg model suggesting a local moment model with nearest neighbor interaction of J=8 meV. Nearest and next-nearest neighbor interaction as well as inter-layer coupling parameters are required to properly describe the entire dispersion. Spin-orbit coupling induces a very large anisotropy gap in the magnetic excitations in apparent contrast with a simple planar magnetic model. Orbital ordering breaking tetragonal symmetry, and strong spin-orbit coupling can thus be identified as important factors in this system., Comment: 5 pages, 4 figures