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We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (T-c) is in very good agreement with the recently measured value of 6 K. We show that T-c is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of T-c for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in T-c values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a T-c of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes.

Over the past decade, graphene oxide (GO) has emerged as a promising membrane material with superior separation performance and intriguing mechanical/chemical stability. However, its practical implementation remains very challenging primarily because of its undesirable swelling in an aqueous environment. Here, we demonstrated that dissociation of water molecules into H3O+ and OH- ions inside the interlayer gallery of a layered GO membrane can strongly affect its stability and performance. We reveal that H3O+ and OH- ions form clusters inside the GO laminates that impede the permeance of water and salt ions through the membrane. Dynamics of those clusters is sensitive to an external ac electric field, which can be used to tailor the membrane performance. The presence of H3O+ and OH- ions also leads to increased stability of the hydrogen bond (H-bond) network among the water molecules and the GO layers, which further reduces water permeance through the membrane, while crucially imparting stability to the layered GO membrane against undesirable swelling. KEYWORDS: layered graphene-oxide membrane, aqueous stability, H3O+ and OH- ions, external electric field, molecular dynamics

Motivated by the potential of atomically-thin magnets towards tunable high-frequency magnonics, we detail the spin-wave dispersion of bilayer CrI$_3$. We demonstrate that the magnonic behavior of the bilayer strongly depends on its stacking configuration and the interlayer magnetic ordering, where a topological bandgap opens in the dispersion caused by the Dzyaloshinskii-Moriya and Kitaev interactions, classifying bilayer CrI$_3$ as a topological magnon insulator. We further reveal that both size and topology of the bandgap in a CrI$_3$ bilayer with an antiferromagnetic interlayer ordering are tunable by an external magnetic field.

We demonstrate the possibility of engineering the optical properties of transition metal dichalcogenide heterobilayers when one of the constitutive layers has a Janus structure. This has important consequences for the charge separation efficiency. We investigate different MoS$_2$@Janus layer combinations using first-principles methods including electron-hole interactions (excitons) and exciton-phonon coupling. The direction of the intrinsic electric field from the Janus layer modifies the electronic band alignments and, consequently, the energy separation between interlayer exciton states -- which usually have a very low oscillator strength and hence are almost dark in absorption -- and bright in-plane excitons. We find that in-plane lattice vibrations strongly couple the two states, so that exciton-phonon scattering may be a viable generation mechanism for interlayer excitons upon light absorption. In particular, in the case of MoS$_2$@WSSe, the energy separation of the low-lying interlayer exciton from the in-plane exciton is resonant with the transverse optical phonon modes (40 meV). We thus identify this heterobilayer as a prime candidate for efficient electron-hole pair generation with efficient charge carrier separation.

The quantum anomalous Hall effect was first observed experimentally by doping the Bi2Se3 materials family with chromium, where 5% doping induces an exchange field of around 0.1 eV. In ultrathin films, a topological phase transition from a normal insulator to a Chern insulator can be induced with an exchange field proportional to the hybridization gap. Subsequent transitions to states with higher Chern numbers require an exchange field larger than the (bulk) band gap, but are prohibited in practice by the detrimental effects of higher doping levels. Here, we show that threshold doping for these phase transitions in thin films is controllable by strain. As a consequence, higher Chern states can be reached with experimentally feasible doping, sufficiently dilute for the topological insulator to remain structurally stable. Such a facilitated realization of higher Chern insulators opens prospects for multichannel quantum computing, higher-capacity circuit interconnects, and energy-efficient electronic devices at elevated temperatures.

When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moir\'e pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moir\'e stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moir\'e-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moir\'e mini-band in width against the moir\'e-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10~meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand., Comment: 9 pages, 5 figures in the main text and 14 pages 11 figures in the supplementary material

Owing to its inherent non-trivial geometry, the unique structural motif of the recently discovered kagome topological superconductor AV

Van der Waals (vdW) heterostructures continue to attract intense interest as a route of designing materials with novel properties that cannot be found in nature. Unfortunately, this approach is currently limited to only a few layers that can be stacked on top of each other. Here, we report a bulk vdW material consisting of superconducting 1H TaS

Van der Waals (vdW) heterostructures continue to attract intense interest as a route of designing materials with novel properties that cannot be found in naturally occurring materials. Unfortunately, this approach is currently limited to only a few layers that can be stacked on top of each other. Here we report a bulk material consisting of superconducting monolayers interlayered with monolayers displaying charge density waves (CDW). This bulk vdW heterostructure is created by phase transition of 1T-TaS2 to 6R at 800 {\deg}C in an inert atmosphere. Electron microscopy analysis directly shows the presence of alternating 1T and 1H monolayers within the resulting bulk 6R phase. Its superconducting transition (Tc) is found at 2.6 K, exceeding the Tc of the bulk 2H phase of TaS2. The superconducting temperature can be further increased to 3.6 K by exfoliating 6R-TaS2 and then restacking its layers. Using first-principles calculations, we argue that the coexistence of superconductivity and CDW within 6R-TaS2 stems from amalgamation of the properties of adjacent 1H and 1T monolayers, where the former dominates the superconducting state and the latter the CDW behavior.

We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg–Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations.

A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities.

We fabricated an asymmetric nanoscale SQUID consisting of one nanobridge weak link and one Dayem bridge weak link. The current phase relation of these particular weak links is characterized by multivaluedness and linearity. While the latter is responsible for a particular magnetic field dependence of the critical current (so-called vorticity diamonds), the former enables the possibility of different vorticity states (phase winding numbers) existing at one magnetic field value. In experiments the observed critical current value is stochastic in nature, does not necessarily coincide with the current associated with the lowest energy state and critically depends on the measurement conditions. In this work, we unravel the origin of the observed metastability as a result of the phase dynamics happening during the freezing process and while sweeping the current. Moreover, we employ special measurement protocols to prepare the desired vorticity state and identify the (hidden) phase slip dynamics ruling the detected state of these nanodevices. In order to gain insights into the dynamics of the condensate and, more specifically the hidden phase slips, we performed time-dependent Ginzburg-Landau simulations., Comment: 10 pages, 4 figures, 1 supplementary video

We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.

Monolayer chromium-trihalides, the archetypal two-dimensional (2D) magnetic materials, are readily suggested as a promising platform for high-frequency magnonics. Here we detail the spin-wave properties of monolayer CrBr3 and CrI3, using spin-dynamics simulations parametrized from the first principles. We reveal that spin-wave dispersion can be tuned in a broad range of frequencies by strain, paving the way towards flexo-magnonic applications. We further show that ever-present halide vacancies in these monolayers host sufficiently strong Dzyaloshinskii-Moriya interaction to scatter spin-waves, which promotes design of spin-wave guides by defect engineering. Finally we discuss the spectra of spin-waves propagating across a moiré-periodic modulation of magnetic parameters in a van der Waals heterobilayer, and show that the nanoscale moiré periodicities in such samples are ideal for realization of a magnonic crystal in the terahertz frequency range. Recalling the additional tunability of magnetic 2D materials by electronic gating, our results situate these systems among the front-runners for prospective high-frequency magnonic applications.

Dirac plasmons in a two-dimensional (2D) crystal are strongly affected by the dielectric properties of the environment, due to interaction of their electric field lines with the surrounding medium. Using graphene as a 2D reservoir of free carriers, one can engineer a material configuration that provides an anisotropic environment to the plasmons. In this work, we discuss the physical properties of Dirac plasmons in graphene surrounded by an arbitrary anisotropic dielectric and exemplify how $h$-$\mathrm{BN}$--based heterostructures can be designed to bear the required anisotropic characteristics. We calculate how dielectric anisotropy impacts the spatial propagation of the plasmons and find that an anisotropy-induced plasmon mode emerges, together with a damping pathway, that stem from the out-of-plane off-diagonal elements in the dielectric tensor. Furthermore, we find that one can create hyperbolic plasmons by inheriting the dielectric hyperbolicity of the designed material environment. Strong control over plasmon propagation patterns can be realized in a similar manner. Finally, we show that in this way one can also control the polarization of the light-matter excitations that constitute the plasmon. Taken together, our results promote the design of the dielectric environment as an effective path to tailor the plasmonic response of graphene on the nanoscopic level.

The moir\'e pattern observed in stacked noncommensurate crystal lattices, such as heterobilayers of transition metal dichalcogenides, produces a periodic modulation of their band gap. Excitons subjected to this potential landscape exhibit a band structure that gives rise to a quasiparticle dubbed the moir\'e exciton. In the case of ${\mathrm{MoS}}_{2}/{\mathrm{WSe}}_{2}$ heterobilayers, the moir\'e trapping potential has honeycomb symmetry and, consequently, the moir\'e exciton band structure is the same as that of a Dirac-Weyl fermion, whose mass can be further tuned down to zero with a perpendicularly applied field. Here we show that, analogously to other Dirac-like particles, the moir\'e exciton exhibits a trembling motion, also known as Zitterbewegung, whose long timescales are compatible with current experimental techniques for exciton dynamics. This promotes the study of the dynamics of moir\'e excitons in van der Waals heterostructures as an advantageous solid-state platform to probe Zitterbewegung, broadly tunable by gating and interlayer twist angle.

We present a polarization-resolved, high-resolution Raman scattering study of the three consecutive charge density wave (CDW) regimes in $1T\ensuremath{-}{\mathrm{TaS}}_{2}$ single crystals, supported by ab initio calculations. Our analysis of the spectra within the low-temperature commensurate (C-CDW) regime shows $P\overline{3}$ symmetry of the system, thus excluding the previously proposed triclinic stacking of the ``star-of-David'' structure, and promoting trigonal or hexagonal stacking instead. The spectra of the high-temperature incommensurate (IC-CDW) phase directly project the phonon density of states due to the breaking of the translational invariance, supplemented by sizable electron-phonon coupling. Between 200 and 352 K, our Raman spectra show contributions from both the IC-CDW and the C-CDW phases, indicating their coexistence in the so-called nearly commensurate (NC-CDW) phase. The temperature dependence of the symmetry-resolved Raman conductivity indicates the stepwise reduction of the density of states in the CDW phases, followed by a Mott transition within the C-CDW phase. We determine the size of the Mott gap to be ${\mathrm{\ensuremath{\Omega}}}_{\mathrm{gap}}\ensuremath{\approx}170\text{--}190$ meV, and track its temperature dependence.

After the discovery of magnetism in monolayer $\mathrm{Cr}{\mathrm{I}}_{3}$, the magnetic properties of different two-dimensional materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the $\mathrm{Cr}{\mathrm{I}}_{3}$ and $\mathrm{Cr}{\mathrm{Br}}_{3}$ magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in an external magnetic field, and evolution of magnetism with strain, all predominantly attributed to a distinctly different interplay of atomic contributions to spin-orbit coupling in two materials.

A superconducting diode is an electronic device that conducts supercurrent and exhibits zero resistance primarily for one direction of applied current. Such a dissipationless diode is a desirable unit for constructing electronic circuits with ultralow power consumption. However, realizing a superconducting diode is fundamentally and technologically challenging, as it usually requires a material structure without a centre of inversion, which is scarce among superconducting materials. Here, we demonstrate a superconducting diode achieved in a conventional superconducting film patterned with a conformal array of nanoscale holes, which breaks the spatial inversion symmetry. We showcase the superconducting diode effect through switchable and reversible rectification signals, which can be three orders of magnitude larger than that from a flux-quantum diode. The introduction of conformal potential landscapes for creating a superconducting diode is thereby proven as a convenient, tunable, yet vastly advantageous tool for superconducting electronics. This could be readily applicable to any superconducting materials, including cuprates and iron-based superconductors that have higher transition temperatures and are desirable in device applications., 25 pages, 4 figures

We examine from first principles the flexoelectric properties of phosphorene nanoribbons under mechanical bending along armchair and zigzag directions. In both cases we find that the radial polarization depends linearly on the strain gradient. The flexoelectricity along the armchair direction is over 40% larger than along the zigzag direction. The obtained flexoelectric coefficients of phosphorene are four orders of magnitude larger than those of graphene and comparable to transition metal dichalcogenides. Analysis of charge density shows that the flexoelectricity mainly arises from the pz orbitals of phosphorus atoms. The electron mobilities in bent phosphorene can be enhanced by over 60% along the armchair direction, which is significantly higher than previous reports of mobility tuned by uniaxial strain. Our results indicate phosphorene is a candidate for a two-dimensional material applicable in flexible-electronic devices.

We report morpho-structural properties and charge conduction mechanisms of a foamy “graphene sponge”, having a density as low as ≈0.07 kg/m3 and a carbon to oxygen ratio C:O ≃ 13:1. The spongy texture analysed by scanning electron microscopy is made of irregularly-shaped millimetres-sized small flakes, containing small crystallites with a typical size of ≃16.3 nm. A defect density as high as ≃2.6 × 1011 cm−2 has been estimated by the Raman intensity of D and G peaks, dominating the spectrum from room temperature down to ≃153 K. Despite the high C:O ratio, the graphene sponge exhibits an insulating electrical behavior, with a raise of the resistance value at ≃6 K up to 5 orders of magnitude with respect to the room temperature value. A variable range hopping (VRH) conduction, with a strong 2D character, dominates the charge carriers transport, from 300 K down to 20 K. At T &lt, 20 K, graphene sponge resistance tends to saturate, suggesting a temperature-independent quantum tunnelling. The 2D-VRH conduction originates from structural disorder and is consistent with hopping of charge carriers between sp2 defects in the plane, where sp3 clusters related to oxygen functional groups act as potential barriers.

Considering a noncentrosymmetric pinning texture composed of a square array of triangular holes, the magnetic flux penetration and expulsion are investigated experimentally and theoretically. A direct visualization of the magnetic landscape obtained using a magneto-optical technique on a Nb film is complemented by a multiscale numerical modeling. This combined approach allows the magnetic flux dynamics to be identified from the single flux quantum limit up to the macroscopic electromagnetic response. Within the theoretical framework provided by time-dependent Ginzburg-Landau simulations, an estimation of the in-plane current anisotropy is obtained and its dependence with the radius of the curvature of hole vertices is addressed. These simulations show that current crowding plays an important role in channeling the flux motion, favoring hole-to-hole flux hopping rather than promoting interstitial flux displacement in between the holes. The resulting anisotropy of the critical current density gives rise to a distinct pattern of discontinuity lines for increasing and decreasing applied magnetic fields, in sharp contrast to the invariable patterns reported for centrosymmetric pinning potentials. This observation is partially accounted for by the rectification effect, as demonstrated by finite-element modeling. At low temperatures, where magnetic field penetration is dominated by thermomagnetic instabilities, highly directional magnetic flux avalanches with a fingerlike shape are observed to propagate along the easy axis of the pinning potential. This morphology is reproduced by numerical simulations. Our findings demonstrate that anisotropic pinning landscapes and, in particular, ratchet potentials produce subtle modifications to the critical state field profile that are reflected in the distribution of discontinuity lines.

We study the ratchet effect in a narrow pinning-free superconductive ring based on time-dependent Ginzburg-Landau (TDGL) equations. Voltage responses to external dc an ac currents at various magnetic fields are studied. Due to asymmetric barriers for flux penetration and flux exit in the ring-shaped superconductor, the critical current above which the flux-flow state is reached, as well as the critical current for the transition to the normal state, are different for the two directions of applied current. These effects cooperatively cause ratchet signal reversal at high magnetic fields, which has not been reported to date in a pinning-free system. The ratchet signal found here is larger than those induced by asymmetric pinning potentials. Our results also demonstrate the feasibility of using mesoscopic superconductors to employ superconducting diode effect in versatile superconducting devices., 8 pages,6 figures

We report experimental coupling of chiral magnetism and superconductivity in [IrFeCoPt]/Nb heterostructures. The stray field of skyrmions with radius ~50nm is sufficient to nucleate antivortices in a 25nm Nb film, with unique signatures in the magnetization, critical current and flux dynamics, corroborated via simulations. We also detect a thermally-tunable Rashba-Edelstein exchange coupling in the isolated skyrmion phase. This realization of a strongly interacting skyrmion-(anti)vortex system opens a path towards controllable topological hybrid materials, unattainable to date., 6 pages, 4 figures

The recent development in the field of 2D magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on Density Functional Theory stands out as a powerful technique to calculate the magnetic exchange interaction in the Heisenberg spin model. Although the required formulae were explained in earlier works, the considered Hamiltonian in those studies always corresponded to the specific case that J-matrix is anti-symmetric, which may be misleading in other cases. Therefore, using the most general form of the Heisenberg spin Hamiltonian, we here derive the generic formulae. With a proper choice of four different magnetic states, a single formula governs all elements of the exchange interaction matrix for any considered pair of spin sites., 8 pages, 1 figure

We report the direct measurement of the topological skyrmion energy barrier through a hysteresis of the skyrmion lattice in the chiral magnet MnSi. Measurements were made using small-angle neutron scattering with a custom-built resistive coil to allow for high-precision minor hysteresis loops. The experimental data was analyzed using an adapted Preisach model to quantify the energy barrier for skyrmion formation and corroborated by the minimum-energy path analysis based on atomistic spin simulations. We reveal that the skyrmion lattice in MnSi forms from the conical phase progressively in small domains, each of which consisting of hundreds of skyrmions, and with an activation barrier of several eV., Final accepted version

When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS

We report characteristic vortex configurations in $s+id$ superconductors with time reversal symmetry breaking, exposed to magnetic field. A vortex in the $s+id$ state tends to have an opposite phase winding between $s-$ and $d-$wave condensates. We find that this peculiar feature together with the competition between $s-$ and $d-$wave symmetry results in three distinct classes of vortical configurations. When either $s-$ or $d-$ condensate absolutely dominates, vortices form a conventional lattice. However, when one condensate is relatively dominant, vortices organize in chains that exhibit skyrmionic character, separating the chiral components of the $s \pm id$ order parameter into domains within and outside the chain. Such skyrmionic chains are found stable even at high magnetic field. When $s-$ and $d-$ condensates have a comparable strength, vortices split cores in two chiral components to form full-fledged skyrmions, i.e. coreless topological structures with an integer topological charge, organized in a lattice. We provide characteristic magnetic field distributions of all states, enabling their identification in e.g. scanning Hall probe and scanning SQUID experiments. These unique vortex states are relevant for high-T$_c$ cuprate and iron-based superconductors, where the relative strength of competing pairing symmetries is expected to be tuned by temperature and/or doping level, and can help distinguish $s+is$ and $s+id$ superconducting phases., 13 pages, 7 figures

A twin boundary in one of the layers of a twisted van der Waals heterostructure separates regions with near opposite inter-layer twist angles. In a MoS2/WSe2 bilayer, the regions with R h h and R h X stacking registry that defined the sub-lattices of the moiré honeycomb pattern would be mirror-reflected across such a twist boundary. In that case, we demonstrate that topologically protected chiral moiré exciton states are confined at the twist boundary. These are one-dimensional and uni-directional excitons with opposite velocities for excitons composed by electronic states with opposite valley/spin character, enabling intrinsic, guided, and far reaching valley-polarized exciton currents.

Porous graphene and 2D-membranes are known for favorable nanofluidic properties, such as high gas permeability and selectivity, depending on energy barrier for the molecule translocated through the nanopore. Despite the immense demand for proper theoretical description of gas flow through nanopores, a formalism including the energy barrier and steric effects to translocation remains conspicuously absent. Here, using both analytical and first-principles calculations, we study the permeance properties of porous 2D membranes. In particular, we develop the general equation for the permeance (and selectivity) of gases through circular nanopores, including both energy barrier and additional steric effects. Our theory captures sensitivity to the pore size, yields easy estimates for permeance through nanopores of less regular shape, and corroborates experimental findings. For completeness of the analysis, we disclose the importance of the energy barrier against surface diffusion of the permeance and report that e.g. the energy barrier against surface diffusion of He (CH 4 ) through a pore with effective size 0.55 nm is 32 meV (114 meV), which is four times larger than the barrier predicted by the classical force fields. Presented upgrades of the long-standing gas flow theory are critical for further development of nano-patterned 2D membranes, as needed for emergent gas separation and purification technology.

We show that a carbon nanotube decorated with different types of charged metallic nanoparticles exhibits unusual two-dimensional vibrations when actuated by applied electric field. Such vibrations and diverse possible trajectories are not only fundamentally important but also have minimum two characteristic frequencies that can be directly linked back to the properties of the constituents in the considered nanoresonator. Namely, those frequencies and the maximal deflection during vibrations are very distinctively dependent on the geometry of the nanotube, the shape, element, mass and charge of the nanoparticle, and are vastly tunable by the applied electric field, revealing the unique sensing ability of devices made of molecular filaments and metallic nanoparticles.

The optoelectronic properties of confined water form one of the most active research areas in the past few years. Here we present the multiscale methodology to discern the out-of-plane electronic and dipolar dielectric constants (${\ensuremath{\varepsilon}}_{\ensuremath{\perp}}^{\text{el}}$ and ${\ensuremath{\varepsilon}}_{\ensuremath{\perp}}^{\text{dip}}$) of strongly confined water. We reveal that ${\ensuremath{\varepsilon}}_{\ensuremath{\perp}}^{\text{el}}$ and ${\ensuremath{\varepsilon}}_{\ensuremath{\perp}}^{\text{dip}}$ become comparable for water confined in angstrom-scale channels (with a height of less than $15\phantom{\rule{0.28em}{0ex}}\AA{}$) within graphene (GE) and hexagonal boron nitride (hBN) bilayers. Channel height ($h$) associated with a minimum in both ${\ensuremath{\varepsilon}}_{\ensuremath{\perp}}^{\text{el}}$ and ${\ensuremath{\varepsilon}}_{\ensuremath{\perp}}^{\text{dip}}$ is linked to the formation of the ordered structure of ice for $h\ensuremath{\approx}(7\text{--}7.5)\phantom{\rule{0.28em}{0ex}}\AA{}$. The recently measured total dielectric constant ${\ensuremath{\varepsilon}}_{\ensuremath{\perp}}^{T}$ of nanoconfined water [L. Fumagalli et al., Science 360, 1339 (2018)] is corroborated by our results. Furthermore, we evaluate the contribution from the encapsulating membranes to the dielectric properties, as a function of the interlayer spacing, i.e., the height of the confining channel for water. Finally, we conduct analysis of the optical properties of both confined water and GE membranes, and show that the electron energy loss function of confined water strongly differs from that of bulk water.

MXenes are an emerging class of two-dimensional materials, which in their thinnest limit consist of a monolayer of carbon or nitrogen (X) sandwiched between two transition metal (M) layers. We have systematically searched for superconductivity among MXenes for a range of transition metal elements, based on a full first-principles characterization in combination with the Eliashberg formalism. Thus, we identified six superconducting MXenes: three carbides (Mo2C, W2C and Sc2C) and three nitrides (Mo2N, W2N and Ta2N). The highest critical temperature of similar to 16 K is found in Mo2N, for which a successful synthesis method has been established [Urbankowskiet al.,Nanoscale, 2017,9, 17722-17730]. Moreover, W2N presents a novel case of competing superconducting and charge density wave phases.

Recent years have seen a tremendous rise of two-dimensional (2D) magnetic materials, several of which verified experimentally. However, most of the theoretical predictions to date rely on ab-initio methods, at zero temperature and fluctuations-free, while one certainly expects detrimental quantum fluctuations at finite temperatures. Here we present the solution of the quantum Heisenberg model for honeycomb/hexagonal lattices with anisotropic exchange interaction up to third nearest neighbors and in an applied field in arbitrary direction, that answers the question whether long-range magnetization can indeed survive in the ultrathin limit of materials, up to which temperature, and what the characteristic excitation (magnon) frequencies are, all essential to envisaged applications of magnetic 2D materials. We find that long-range magnetic order persists at finite temperature for materials with overall easy-axis anisotropy. We validate the calculations on the examples of monolayer CrI3, CrBr3 and MnSe2. Moreover, we provide an easy-to-use tool to calculate Curie temperatures of new 2D computational materials., 14 pages, 5 figures. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Appl. Phys. Lett. 117, 052401 (2020) and may be found at https://doi.org/10.1063/5.0015619

We analyze the paradigmatic competition between intraband and crossband Cooper-pair formation in two-band superconductors, neglected in most works to date. We derive the phase-sensitive gap equations and describe the crossover between the intraband-dominated and the crossband-dominated regimes, delimited by a ``gapless'' state. Experimental signatures of crosspairing comprise notable gap splitting in the excitation spectrum, non-BCS behavior of gaps versus temperature, as well as changes in the pairing symmetry as a function of temperature. The consequences of these findings are illustrated on the examples of ${\mathrm{MgB}}_{2}$ and ${\mathrm{Ba}}_{0.6}{\mathrm{K}}_{0.4}{\mathrm{Fe}}_{2}{\mathrm{As}}_{2}$.

Quantum phase slips represent a coherent mechanism to couple flux states of a superconducting loop. Since their first direct observation, there have been substantial developments in building charge-insensitive quantum phase-slip circuits. At the heart of these devices is a weak link, often a nanowire, interrupting a superconducting loop. Owing to the very small cross-sectional area of such a nanowire, quantum phase slip rates in the gigahertz range can be achieved. Instead, here we present the use of a bias voltage across a superconducting loop to electrostatically induce a weak link, thereby amplifying the rate of quantum phase slips without physically interrupting the loop. Our simulations reveal that the bias voltage modulates the free energy barrier between subsequent flux states in a very controllable fashion, providing a route towards a phase-slip flux qubit with a broadly tunable transition frequency.

Under high-enough values of perpendicularly-applied magnetic feld and current, a type-II superconductor presents a fnite resistance caused by the vortex motion driven by the Lorentz force. To recover the dissipation-free conduction state, strategies for minimizing vortex motion have been intensely studied in the last decades. However, the non-local vortex motion, arising in areas depleted of current, has been scarcely investigated despite its potential application for logic devices. Here, we propose a route to transfer vortices carried by non-local motion through long distances (up to 10 micrometers) in 50nm-wide superconducting WC nanowires grown by Ga+ Focused Ion Beam Induced Deposition. A giant non-local electrical resistance of 36Ω has been measured at 2K in 3μm-long nanowires, which is 40 times higher than signals reported for wider wires of other superconductors. This giant efect is accounted for by the existence of a strong edge confnement potential that hampers transversal vortex displacements, allowing the long-range coherent displacement of a single vortex row along the superconducting channel. Experimental results are in good agreement with numerical simulations of vortex dynamics based on the time-dependent Ginzburg-Landau equations. Our results pave the way for future developments on information technologies built upon single vortex manipulation in nano-superconductors., Tis work was supported by the fnancial support from Spanish Ministry of Economy and Competitiveness through the projects MAT2015-69725-REDT, MAT2017-82970-C2-1-R and MAT2017-82970-C2-2-R, PIE201760E027, including FEDER funding, FIS2017-84330-R, MDM-2014-0377, FIS2016-80434-P and the Fundación Ramón Areces, EU ERC (Grant Agreement No. 679080), COST Grant No. CA16128 and STSM Grant from COST Action CA16218, and from regional Gobierno de Aragón (grants E13_17R and E28_17R) with European Social Fund (Construyendo Europa desde Aragón) and Comunidad de Madrid through project Nanofrontmag-CM (Grant No. S2013/MIT-2850). R.C. acknowledges Juan de la Cierva-Incorporación 2014 program.

Hydrogen-based compounds under ultrahigh pressure, such as the polyhydrides ${\mathrm{H}}_{3}\mathrm{S}$ and ${\mathrm{LaH}}_{10}$, superconduct through the conventional electron-phonon coupling mechanism to attain the record critical temperatures known to date. Here we exploit the intrinsic advantages of hydrogen to strongly enhance phonon-mediated superconductivity in a completely different system, namely, a two-dimensional material with hydrogen adatoms. We find that van Hove singularities in the electronic structure, originating from atomiclike hydrogen states, lead to a strong increase of the electronic density of states at the Fermi level, and thus of the electron-phonon coupling. Additionally, the emergence of high-frequency hydrogen-related phonon modes in this system boosts the electron-phonon coupling further. As a concrete example, we demonstrate the effect of hydrogen adatoms on the superconducting properties of monolayer ${\mathrm{MgB}}_{2}$, by solving the fully anisotropic Eliashberg equations, in conjunction with a first-principles description of the electronic and vibrational states, and their coupling. We show that hydrogenation leads to a high critical temperature of 67 K, which can be boosted to over 100 K by biaxial tensile strain.

The densities of phonon states of thin Sn films on InSb substrates are determined during different stages of the $\ensuremath{\alpha}\text{\ensuremath{-}}\mathrm{Sn}$ to $\ensuremath{\beta}\text{\ensuremath{-}}\mathrm{Sn}$ phase transition using nuclear inelastic x-ray scattering. The vibrational entropy and internal energy per atom as a function of temperature are obtained by numerical integration of the phonon density of states. The free energy as a function of temperature for the nanoscale samples is compared to the free energy obtained from ab initio calculations of bulk tin in the $\ensuremath{\alpha}\text{\ensuremath{-}}\mathrm{Sn}$ and $\ensuremath{\beta}\text{\ensuremath{-}}\mathrm{Sn}$ phase. In thin films this phase transition is governed by the interplay between the vibrational behavior of the film (the phase transition is driven by the vibrational entropy) and the stabilizing influence of the substrate (which depends on the film thickness). This brings a deeper understanding of the role of lattice vibrations in the phase transition of nanoscale Sn.

Dynamics of magnetic skyrmions in hybrid ferromagnetic films harbors interesting physical phenomena and holds promise for technological applications. In this work, we discuss the behavior of magnetic skyrmions when coupled to superconducting vortices in a ferromagnet-superconductor heterostructure. We use numerical simulations and analytic arguments within London and Thiele formalisms to reveal broader possibilities for manipulating the skyrmion-vortex dynamic correlations in the hybrid system, that are not possible in its separated constituents. We explore the thresholds of particular dynamic phases, and quantify the phase diagram as a function of the relevant material parameters, applied current, and induced magnetic torques. Finally, we demonstrate the broad and precise tunability of the skyrmion Hall angle in the presence of vortices, with respect to currents applied to either or both the superconductor and the ferromagnet within the heterostructure.

Devising magnetic nanostructures with spatially heterogeneous Dzyaloshinskii-Moriya interaction (DMI) is a promising pathway toward advanced confinement and control of magnetic skyrmions in potential devices. Here we discuss theoretically how a skyrmion interacts with a heterochiral interface using micromagnetic simulations and analytic arguments. We show that a heterochiral interface deflects the trajectory of ferromagnetic (FM) skyrmions, and that the extent of such deflection is tuned by the applied spin-polarized current and the difference in DMI across the interface. Further, we show that this deflection is characteristic of the FM skyrmion, and it is completely absent in the antiferromagnetic (AFM) case. In turn, we reveal that the AFM skyrmion achieves much higher velocities than its FM counterpart, yet experiences far stronger confinement in nanoengineered heterochiral tracks, which reinforces AFM skyrmions as a favorable choice for skyrmion-based devices.

© 2019 American Physical Society. Reducing the size of a superconductor below its characteristic length scales can either enhance or suppress its critical temperature (Tc). Depending on the bulk value of the electron-phonon coupling strength, electronic and phonon confinement effects will play different roles in the modification of Tc. Experimentally disentangling each contribution has remained a challenge. We have measured both the phonon density of states and Tc of Sn nanowires with diameters of 18, 35, and 100 nm in order to quantify the effects of phonon confinement on superconductivity. We observe a shift of the phonon frequency towards the low-energy region and an increase in the electron-phonon coupling constant that can account for the measured increase in Tc. ispartof: PHYSICAL REVIEW B vol:99 issue:6 status: published