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The quasi-one-dimensional Chevrel phases, A$_2$Mo$_6$Se$_6$ (A = Tl, In, K, Rb, Cs), are of interest due to their atypical electronic properties. The Tl and In analogues undergo a superconducting transition whereas the alkali metal analogues show charge gapping of another, not well understood type. We report the results of inelastic neutron scattering on polycrystalline In$_2$Mo$_6$Se$_6$ ($T_c=2.85\,$K) and Rb$_2$Mo$_6$Se$_6$ (non-superconducting) samples, which reveal a column of intensity with linear dispersion from [0 0 1/2] to [0 0 1] in both compounds. The observed temperature and |$Q$| independence together suggest the presence of unconventional carriers with a spin contribution to the excitation. This is contrary to the prevailing model for these materials, which is that they are non-magnetic. The excitation has similar dispersion and $S(Q,E,T)$ behavior as one observed in the structurally related superconducting compounds A$_2$Cr$_3$As$_3$ and A$_2$Mo$_3$As$_3$ (A = K, Rb, Cs), which has been interpreted as magnetic in origin and related to Fermi surface nesting. The connection is unexpected because the calculated Fermi surface of the arsenides differs substantially from the A$_2$Mo$_6$Se$_6$ compounds, and many consider them distinct classes of materials. The new observation suggests a hidden link in the physics between both classes of superconductors, perhaps originating from their quasi-low-dimensional character., Comment: Replaced with accepted article: 12 pages, 3 figures. Appendix: 4 pages, 1 figure

We present a general (i.e., independent of the underlying model) interpolation technique based on optimal transportation of Gaussian models for parametric advection-dominated problems. The approach relies on a scalar testing function to identify the coherent structure we wish to track; a maximum likelihood estimator to identify a Gaussian model of the coherent structure; and a nonlinear interpolation strategy that relies on optimal transportation maps between Gaussian distributions. We show that well-known self-similar solutions can be recast in the frame of optimal transportation by appropriate rescaling; we further present several numerical examples to motivate our proposal and to assess strengths and limitations; finally, we discuss an extension to deal with more complex problems.

We propose a projection-based monolithic model order reduction (MOR) procedure for a class of problems in nonlinear mechanics with internal variables. The work is is motivated by applications to thermo-hydro-mechanical (THM) systems for radioactive waste disposal. THM equations model the behaviour of temperature, pore water pressure and solid displacement in the neighborhood of geological repositories, which contain radioactive waste and are responsible for a significant thermal flux towards the Earth's surface. We develop an adaptive sampling strategy based on the POD-Greedy method, and we develop an element-wise empirical quadrature hyper-reduction procedure to reduce assembling costs. We present numerical results for a two-dimensional THM system to illustrate and validate the proposed methodology.

We study how spin and orbital effects influence the capability of promoting Dzyaloshinskii-Moriya (DM) interaction by studying the two magnetic polar materials, Cu(IO3)2 (S = 1/2 with orbital contribution) and Mn(IO3)2 (S = 5/2 with quenched orbital magnetism) and connecting their electronic and magnetic properties with their structures. The chemically controlled low-temperature synthesis of these complexes resulted in pure polycrystalline samples, providing a viable pathway to prepare bulk forms of transition-metal io-dates. Rietveld refinements of the powder synchrotron X-ray diffraction data reveal that these materials exhibit different crystal structures but crystallize in the same polar and chiral P21 space group, giving rise to an electric polarization along the b-axis direction. The presence and absence of an evident phase transition to a possible topologically distinct state observed in Cu(IO3)2 and Mn(IO3)2, respectively, implies the important role of spin-orbit coupling. Neutron diffraction experiments reveal helpful insights into the magnetic ground state of these materials. While the long-wavelength incommensurability of Cu(IO3)2 is in harmony with orbital effects and anisotropic magnetic exchange, the commensurate stripe AFM ground state of Mn(IO3)2 is attributed to quenched orbital angular momentum and isotropic magnetic coupling. The work demonstrates connections between combined spin and orbital effects, magnetic coupling dimensionality and DM exchange, providing a worthwhile approach for tuning asymmetric interaction which promotes evolution of topologically distinct spin phases.

Magnetic skyrmions, which are topologically distinct magnetic spin textures, are gaining increased attention for their unique physical properties and potential applications in spintronic devices. Here we present a design strategy for skyrmion host candidates based on combinations of magnetic spin, asymmetric building units having stereo-active lone-pair electrons, and polar lattice symmetry. To demonstrate the viability of the proposed rational design principles, we successfully synthesized Fe(IO3)3 polycrystalline sample and single crystals by using a new simplified low-temperature pathway, which is experimentally feasible for extending materials growth of transition metal iodates. Single crystal X-ray and powder synchrotron X-ray diffraction measurements demonstrated that Fe(IO3)3 crystallizes in the polar chiral hexagonal lattice with space group P63. The combined structural features of the macroscopic electric polarization along the c axis stemming from the coalignment of the stereo-active lone-pairs of the IO3 trigonal pyramid and the magnetic Fe3+cation residing on the three-fold rotation axis were selected to promote asymmetric exchange coupling. We find evidence of a predicted skyrmion phase at 14 K to 16 K and 2.5 T to 3.2 T driven by Dzyaloshinskii Moriya (DM) interaction, a conclusion supported by the appreciable DM exchange and the zero-field spiral antiferromagnetic ground state of Fe(IO3)3 deduced from neutron diffraction experiments. The associated magnetic modulation wavelength of the putative skyrmions is expected to be short, approximately 18 nm, comparable to the period of the DM-driven incommensurate order. This work links stereo-active lone-pair electron effects to enhanced DM interaction, demonstrating a new approach for chemical guidelines in the search for skyrmionic states of matter.

We propose a nonlinear registration-based model reduction procedure for rapid and reliable solution of parameterized two-dimensional steady conservation laws. This class of problems is challenging for model reduction techniques due to the presence of nonlinear terms in the equations and also due to the presence of parameter-dependent discontinuities that cannot be adequately represented through linear approximation spaces. Our approach builds on a general (i.e., independent of the underlying equation) registration procedure for the computation of a mapping $\Phi$ that tracks moving features of the solution field and on an hyper-reduced least-squares Petrov-Galerkin reduced-order model for the rapid and reliable computation of the solution coefficients. The contributions of this work are twofold. First, we investigate the application of registration-based methods to two-dimensional hyperbolic systems. Second, we propose a multi-fidelity approach to reduce the offline costs associated with the construction of the parameterized mapping and the reduced-order model. We discuss the application to an inviscid supersonic flow past a parameterized bump, to illustrate the many features of our method and to demonstrate its effectiveness., Comment: 22 pages, 11 figures

The spatial organization of complex biochemical reactions is essential for the regulation of cellular processes. Membrane-less structures called foci containing high concentrations of specific proteins have been reported in a variety of contexts, but the mechanism of their formation is not fully understood. Several competing mechanisms exist that are difficult to distinguish empirically, including liquid-liquid phase separation, and the trapping of molecules by multiple binding sites. Here we propose a theoretical framework and outline observables to differentiate between these scenarios from single molecule tracking experiments. In the binding site model, we derive relations between the distribution of proteins, their diffusion properties, and their radial displacement. We predict that protein search times can be reduced for targets inside a liquid droplet, but not in an aggregate of slowly moving binding sites. These results are applicable to future experiments and suggest different biological roles for liquid droplet and binding site foci.

The thermoelectric performance of a topological Josephson nonlocal heat engine is thoroughly investigated. The nonlocal response is obtained by using a normal metal probe coupled with only one of the proximized helical edges in the middle of the junction. In this configuration, we investigate how the flux bias and the phase bias trigger the nonlocal thermoelectric effects under the application of a thermal difference between the superconducting terminals. Possible experimental nonidealities such as asymmetric proximized superconducting gaps are considered showing how the nonlocal response can be affected. The interplay between Doppler-shift, which tends to close gaps, and Andreev interferometry, which affects particle-hole resonant transport, are clearly identified for different operating regimes. Finally, we discuss the power and the efficiency of the topological thermoelectric engine which reaches maximum power at maximal efficiency for a well coupled normal probe. We find quite high nonlocal Seebeck coefficient of the order of tenths of $\mu$V/K at a few kelvin, a signal that would be clearly detectable also against any spurious local effect even with moderate asymmetry of the gaps.

We consider a finite quantum system under slow driving and weakly coupled to thermal reservoirs at different temperatures. We present a systematic derivation of the quantum master equation for the density matrix and the out-of-time-order correlators. We start from the microscopic Hamiltonian and we formulate the equations ruling the dynamics of these quantities by recourse to the Schwinger-Keldysh non-equilibrium Green's function formalism, performing a perturbative expansion in the coupling between the system and the reservoirs. We focus on the adiabatic dynamics, which corresponds to considering the linear response in the ratio between the relaxation time due to the system-reservoir coupling and the time scale associated to the driving. We calculate the particle and energy fluxes. We illustrate the formalism in the case of a qutrit coupled to bosonic reservoirs and of a pair of interacting quantum dots attached to fermionic reservoirs, also discussing the relevance of coherent effects., Comment: 21 pages, 10 figures

We present a comprehensive and systematic study of thermal rectification in a prototypical low-dimensional quantum system -- a non-linear resonator: we identify necessary conditions to observe thermal rectification and we discuss strategies to maximize it. We focus, in particular, on the case where anharmonicity is very strong and the system reduces to a qubit. In the latter case, we derive general upper bounds on rectification which hold in the weak system-bath coupling regime, and we show how the Lamb shift can be exploited to enhance rectification. We then go beyond the weak-coupling regime by employing different methods: i) including co-tunneling processes, ii) using the non-equilibrium Green's function formalism and iii) using the Feynman-Vernon path integral approach. We find that the strong coupling regime allows us to violate the bounds derived in the weak-coupling regime, providing us with clear signatures of high order coherent processes visible in the thermal rectification. In the general case, where many levels participate to the system dynamics, we compare the heat rectification calculated with the equation of motion method and with a mean-field approximation. We find that the former method predicts, for a small or intermediate anharmonicity, a larger rectification coefficient., Comment: 31 pages, 16 figures

We present a general -- i.e., independent of the underlying equation -- registration procedure for parameterized model order reduction. Given the spatial domain $\Omega \subset \mathbb{R}^2$ and the manifold $\mathcal{M}= \{ u_{\mu} : \mu \in \mathcal{P} \}$ associated with the parameter domain $\mathcal{P} \subset \mathbb{R}^P$ and the parametric field $\mu \mapsto u_{\mu} \in L^2(\Omega)$, our approach takes as input a set of snapshots $\{ u^k \}_{k=1}^{n_{\rm train}} \subset \mathcal{M}$ and returns a parameter-dependent bijective mapping ${\Phi}: \Omega \times \mathcal{P} \to \mathbb{R}^2$: the mapping is designed to make the mapped manifold $\{ u_{\mu} \circ {\Phi}_{\mu}: \, \mu \in \mathcal{P} \}$ more amenable for linear compression methods. In this work, we extend and further analyze the registration approach proposed in [Taddei, SISC, 2020]. The contributions of the present work are twofold. First, we extend the approach to deal with annular domains by introducing a suitable transformation of the coordinate system. Second, we discuss the extension to general two-dimensional geometries: towards this end, we introduce a spectral element approximation, which relies on a partition $\{ \Omega_{q} \}_{q=1} ^{N_{\rm dd}}$ of the domain $\Omega$ such that $\Omega_1,\ldots,\Omega_{N_{\rm dd}}$ are isomorphic to the unit square. We further show that our spectral element approximation can cope with parameterized geometries. We present rigorous mathematical analysis to justify our proposal; furthermore, we present numerical results for a heat-transfer problem in an annular domain, a potential flow past a rotating symmetric airfoil, and an inviscid transonic compressible flow past a non-symmetric airfoil, to demonstrate the effectiveness of our method., Comment: 28 pages, 8 figures

Josephson junctions in two-dimensional topological insulators with embedded magnetic domains can host a number of topological phases, in particular, Jackiw-Rebbi solitons and Majorana zero modes. These different non-trivial phases appear in such junctions for multiple-domain magnetic islands, showing a rich multi-gap structure. Features related to the interplay between superconductivity and magnetism in these systems cannot be easily discerned looking at behavior of the Andreev spectrum and the concomitant dc Josephson effect. Instead, the thermal conductance is very sensitive to the nature of the junction and the domain structure of the magnetic island. We present a detailed analysis of these properties in the case of a topological Josephson junction with a single and two-domain magnetic island. Configurations hosting soliton magnetic modes lead to a peculiar behavior of the thermal conductance relative to the thermal quantum, characterized by a negative slope as a function of the temperature, just above the superconducting critical temperature. At low temperatures, these junctions also show characteristic coherence patters in the behavior of the thermal conductance as function of the Josephson phase bias and the angle between the magnetizations of the domains., Comment: 13 pages with references, 11 figures, second version

We report inelastic x-ray scattering measurements of the in-plane polarized transverse acoustic phonon mode propagating along $q\parallel$[100] in various hole-doped compounds belonging to the 122 family of iron-based superconductors. The slope of the dispersion of this phonon mode is proportional to the square root of the shear modulus $C_{66}$ in the $q \rightarrow 0$ limit and, hence, sensitive to the tetragonal-to-orthorhombic structural phase transition occurring in these compounds. In contrast to a recent report for Ba(Fe$_{0.94}$Co$_{0.06}$)$_2$As$_2$ [F. Weber et al., Phys. Rev. B 98, 014516 (2018)], we find qualitative agreement between values of $C_{66}$ deduced from our experiments and those derived from measurements of the Youngs modulus in Ba$_{1-x}$(K,Na)$_x$Fe$_2$As$_2$ at optimal doping. These results provide an upper limit of about 50 {\AA} for the nematic correlation length for the optimally hole-doped compounds. Furthermore, we also studied compounds at lower doping levels exhibiting the orthorhombic magnetic phase, where $C_{66}$ is not accessible by volume probes, as well as the C4 tetragonal magnetic phase.investigated

Time reversal symmetry breaking Weyl semimetals are unique among Weyl materials in allowing the minimal number of Weyl points thus offering the clearest signatures of the associated physics. Here we present neutron diffraction, density functional theory and transport measurement results which indicate that EuCd$_2$As$_2$ , under ambient field, strain and pressure, is such a material with a single pair of Weyl points. Our work reveals a magnetic structure (magnetic space group $C2'/m'$) with Eu moments pointing along the [210] direction in-plane and canted $\sim$ 30$^{\circ}$ out-of-plane. Density functional theory calculations using this structure show that the observed canting drastically alters the relevant electronic bands, relative to the in-plane order, leading to a single set of well defined Weyl points. Furthermore, we find the canting angle can tune the distance of the Weyl points above the Fermi level, with the smallest distance at low canting angles. Finally, transport measurements of the anomalous Hall Effect and longitudinal magnetoresistance exhibit properties indicative of a chiral anomaly, thus supporting the neutron scattering and DFT results suggesting EuCd$_2$As$_2$ is close to the ideal situation of the Weyl "Hydrogen atom"., Comment: 8 pages, 4 figures

We present a general approach for the treatment of parameterized geometries in projection-based model order reduction. During the offline stage, given (i) a family of parameterized domains $\{ \Omega_{\mu}: \mu \in \mathcal{P} \} \subset \mathbb{R}^D$ where $\mu \in \mathcal{P} \subset \mathbb{R}^P$ denotes a vector of parameters, (ii) a parameterized mapping ${\Phi}_{\mu}$ between a reference domain $\Omega$ and the parameter-dependent domain $\Omega_{\mu}$, and (iii) a finite element triangulation of $\Omega$, we resort to an empirical quadrature procedure to select a subset of the elements of the grid. During the online stage, we first use the mapping to "move" the nodes of the selected elements and then we use standard element-wise residual evaluation routines to evaluate the residual and possibly its Jacobian. We discuss how to devise an online-efficient reduced-order model and we discuss the differences with the more standard "map-then-discretize" approach (e.g., Rozza, Huynh, Patera, ACME, 2007); in particular, we show how the discretize-then-map framework greatly simplifies the implementation of the reduced-order model. We apply our approach to a two-dimensional potential flow problem past a parameterized airfoil, and to the two-dimensional RANS simulations of the flow past the Ahmed body.

Cubic spinel GeNi2O4 exhibits intriguing magnetic properties with two successive antiferromagnetic phase transitions (TN1 12.1 and TN2 11.4 K) with the absence of any structural transition. We have performed detailed heat capacity and magnetic measurements in different crystallographic orientations. A new magnetic phase in presence of magnetic field (H > 4 T) along the [111] direction is revealed, which is not observed when the magnetic field is applied along the [100] and [110] directions. High field neutron powder diffraction measurements confirm such a change in magnetic phase, which could be ascribed to a spin reorientation in the presence of magnetic field. A strong magnetic anisotropy and competing magnetic interactions play a crucial role on the complex magnetic behavior in this cubic system., Comment: Accepted in PRB

We report the synthesis and physical properties studies of quais-1D iron chalcogenide $\rm BaFe_2Se_4$ which shares the $\rm FeSe_4$ tetrahedra building motif commonly seen in the iron chalcogenide superconductors. A high-quality polycrystalline sample was achieved by solid-state reaction method and characterized by X-ray diffraction, electrical resistivity, magnetic susceptibility and neutron diffraction measurements. $\rm BaFe_2Se_4$ is a narrow gap semiconductor that magnetically orders at $\sim$ 310 K. Both neutron powder diffraction results and isothermal M-H loops suggest a canted antiferromagnetic structure where Fe sublattice are antiferromagnetically ordered along the c-axis quasi-1D chain direction, resulting in a net ferromagnetic moment in the perpendicular direction along the a-axis with tilted angle of 18.7$^\circ$ towards the b-axis., Comment: 8 pages, 4 figures

We discuss the phase dependent nonlocal thermoelectric effect in a topological Josephson junction in contact with a normal-metal probe. We show that, due to the helical nature of topological edge states, nonlocal thermoelectricity is generated by a purely Andreev interferometric mechanism. This response can be tuned by imposing a Josephson phase difference, through the application of a dissipationless current between the two superconductors, even without the need of applying an external magnetic field. We discuss in detail the origin of this effect and we provide also a realistic estimation of the nonlocal Seebeck coefficient that results of the order of few $\mu V/K$.

We demonstrate the critical role of surface recombination in mixed-cation, mixed-halide perovskite, FA0.83Cs0.17Pb(I0.85Br0.15)3. By passivating non-radiative defects with the polymerizable Lewis base (3-aminopropyl)trimethoxysilane (APTMS) we transform these thin films. We demonstrate average minority carrier lifetimes > 4 {\mu}s, nearly single exponential monomolecular PL decays, and concomitantly high external photoluminescence quantum efficiencies (>20%, corresponding to ~97% of the maximum theoretical quasi-Fermi-level splitting) at low excitation fluence. We confirm both the composition and valence band edge position of the FA0.83Cs0.17Pb(I0.85Br0.15)3 perovskite using multi-institution, cross-validated, XPS and UPS measurements. We extend the APTMS surface passivation to higher bandgap double cation (FA,Cs) compositions (1.7 eV, 1.75 eV and 1.8 eV) as well as the widely used triple cation (FA,MA,Cs) composition and observe significant PL and PL lifetime improvements after surface passivation. Finally, we demonstrate that the average surface recombination velocity (SRV) decreases from ~1000 cm/s to ~10 cm/s post APTMS passivation for FA0.83Cs0.17Pb(I0.85Br0.15)3. Our results demonstrate that surface-mediated recombination is the primary non-radiative loss pathway in MA-free mixed-cation mixed-halide films with a range of different bandgaps, which is a problem observed for a wide range of perovskite active layers and reactive electrical contacts. This study indicates that surface passivation and contact engineering will enable near-theoretical device efficiencies with these materials.

Rare earth triangular lattice materials have been proposed as a good platform for the investigation of frustrated magnetic ground states. KErSe$_2$ with the delafossite structure, contains perfect two-dimensional Er$^{3+}$ triangular layers separated by potassium ions, realizing this ideal configuration and inviting study. Here we investigate the magnetism of KErSe$_2$ at miliKelvin temperatures by heat capacity and neutron powder diffraction. Heat capacity results reveal a magnetic transition at 0.2 K in zero applied field. This long-range order is suppressed by an applied magnetic field of 0.5 T below 0.08 K. Neutron powder diffraction suggests that the zero-field magnetic structure orders with $k=(\frac{1}{2},0,\frac{1}{2})$ in a stripe spin structure. Unexpectedly, Er is found to have a reduced moment of 3.06(1) $\mu_B$/Er in the ordered state and diffuse magnetic scattering, which originates at higher temperatures, is found to persist in the ordered state potentially indicating magnetic fluctuations. Neutron diffraction collected under an applied field shows a metamagnetic transition at $\sim$ 0.5 T to ferromagnetic order with $k$=(0,0,0) and two possible structures, which are likely dependent on the applied field direction. First principle calculations show that the zero field stripe spin structure can be explained by the first, second and third neighbor couplings in the antiferromagnetic triangular lattice., Comment: 9 pages, 6 figures

We present a theoretical study of the local optical conductivity, plasmon spectra, and thermoelectric properties of twisted bilayer graphene (TBG) at different filling factors and twist angles $\theta$. Our calculations are based on the electronic band structures obtained from a continuum model that has two tunable parameters, $u_0$ and $u_1$, which parametrize the intra-sublattice inter-layer and inter-sublattice inter-layer tunneling rate, respectively. In this Article we focus on two key aspects: i) we study the dependence of our results on the value of $u_0$, exploring the whole range $0\leq u_0\leq u_1$; ii) we take into account effects arising from the intrinsic charge density inhomogeneity present in TBG, by calculating the band structures within the self-consistent Hartree approximation. At zero filling factor, i.e. at the charge neutrality point, the optical conductivity is quite sensitive to the value of $u_0$ and twist angle, whereas the charge inhomogeneity brings about only modest corrections. On the other hand, away from zero filling, static screening dominates and the optical conductivity is appreciably affected by the charge inhomogeneity, the largest effects being seen on the intra-band contribution to it. These findings are also reflected by the plasmonic spectra. We compare our results with existing ones in the literature, where effects i) and ii) above have not been studied systematically. As natural byproducts of our calculations, we obtain the Drude weight and Seebeck coefficient. The former displays an enhanced particle-hole asymmetry stemming from the inhomogeneous ground-state charge distribution. The latter is shown to display a broad sign-changing feature even at low temperatures ($\approx 5~{\rm K}$) due to the reduced slope of the bands, as compared to those of single-layer graphene., Comment: 28 pages, 16 figures, 6 appendices

Recently EuCd$_2$As$_2$ was predicted to be a magnetic Weyl semi-metal with a lone pair of Weyl nodes generated by A-type antiferromagnetism and protected by a rotational symmetry. However, it was soon discovered that the actual magnetic structure broke the rotational symmetry and internal pressure was later suggested as a route to stabilize the desired magnetic state. In this work we test this prediction by synthesizing a series of Eu$_{1-x}$Ba$_x$Cd$_2$As$_2$ single crystals and studying their structural, magnetic and transport properties via both experimental techniques and first-principles calculations. We find that small concentrations of Ba ($\sim 3-10\% $) lead to a small out-of-plane canting of the Eu moment. However, for higher concentrations this effect is suppressed and a nearly in-plane model is recovered. Studying the transport properties we find that all compositions show evidence of an Anomalous Hall Effect dominated by the intrinsic mechanism as well as large negative magnetoresistances in the longitudinal channel. A non-monotonic evolution of the transport properties is seen across the series which correlates to the proposed canting suggesting canting may enhance the topological effects. Careful density functional theory calculations using an all-electron approach revise prior predictions finding a purely ferromagnetic ground state with in-plane moments for both the EuCd$_2$As$_2$ and Eu$_{0.5}$Ba$_{0.5}$Cd$_2$As$_2$ compounds - corroborating our experimental findings. This work suggests that Ba substitution can tune the magnetic properties in unexpected ways which correlate to changes in measures of topological properties, encouraging future work to locate the ideal Ba concentration for Eu moment canting., Comment: 11 pages, 4 figures, Supplemental Materials

We propose a model reduction procedure for rapid and reliable solution of parameterized hyperbolic partial differential equations. Due to the presence of parameter-dependent shock waves and contact discontinuities, these problems are extremely challenging for traditional model reduction approaches based on linear approximation spaces. The main ingredients of the proposed approach are (i) an adaptive space-time registration-based data compression procedure to align local features in a fixed reference domain, (ii) a space-time Petrov-Galerkin (minimum residual) formulation for the computation of the mapped solution, and (iii) a hyper-reduction procedure to speed up online computations. We present numerical results for a Burgers model problem and a shallow water model problem, to empirically demonstrate the potential of the method.

Molecular magnets based on heavy transition metals have recently attracted significant interest in the quest for novel magnetic properties. For systems with an odd number of valence electrons per molecule, high or low molecular spin states are typically expected in the double exchange or quasi-molecular orbital limits respectively. In this work, we use bulk characterization, muon spin relaxation, neutron diffraction, and inelastic neutron scattering to identify a rare intermediate spin-3/2 per dimer state in the 6H-perovskite Ba$_3$LaRu$_2$O$_9$ that cannot be understood in a double exchange or quasi-molecular orbital picture and instead arises from orbital-selective Mott insulating behavior at the molecular level. Our measurements are also indicative of collinear stripe magnetic order below $T_N$ = 26(1) K for these molecular spin-3/2 degrees-of-freedom, which is consistent with expectations for an ideal triangular lattice with significant next nearest neighbor in-plane exchange. Finally, we present neutron diffraction and Raman scattering data under applied pressure that reveal low-lying structural and spin state transitions at modest pressures P $\le$ 1 GPa, which highlights the delicate balance between competing energy scales in this system., Comment: 12 pages, 10 figures

We present a theoretical study of a nanowire made of a three-dimensional topological insulator. The bulk topological insulator is described by a continuum-model Hamiltonian, and the cylindrical-nanowire geometry is modelled by a hard-wall boundary condition. We provide the secular equation for the eigenergies of the systems (both for bulk and surface states) and the analytical form of the energy eigenfunctions. We describe how the surface states of the cylinder are modified by finite-size effects. In particular, we provide a $1/R$ expansion for the energy of the surface states up to second order. The knowledge of the analytical form for the wavefunctions enables the computation of matrix elements of any single-particle operators. In particular, we compute the matrix elements of the optical dipole operator, which describe optical absorption and emission, treating intra- and inter-band transition on the same footing. Selection rules for optical transitions require conservation of linear momentum parallel to the nanowire axis, and a change of $0$ or $\pm 1$ in the total-angular-momentum projection parallel to the nanowire axis. The magnitude of the optical-transition matrix elements is strongly affected by the finite radius of the nanowire., Comment: 18 pages, 7 figures

The I-Mn-V antiferromagnet, NaMnBi, develops a very large positive magnetoresistance (MR) up to 10,000% at 2 K and 9 T in crystals showing a semiconductor-to-metal transition (SMT). In the absence of an SMT, a modest (20%) MR is achieved. Here, we show that upon cooling below the magnetic transition, a spatial modulation appears giving rise to new Bragg peaks due to charge and defect ordering in a checkerboard pattern, with two kinds of modulation vectors, $q_1$=($\frac23$, 0, 1) and $q_2$=($\frac23, \frac13, \frac12$). This constitutes a superlattice transition ($T_s$) that lowers the symmetry from the high temperature centrosymmetric P4/nmm to the non-centrosymmetric P$\overline4$m2. In crystals with a large MR, a close to room temperature $T_s$ is observed with $q_1$ appearing first, followed by $q_2$. In crystals with low MR however, $T_s$ is much lower and only $q_1$ is observed. The charge modulation and spin fluctuations may both contribute to the enhancement of MR.