Interface thermal conductivities induced by van der Waals interactions.

The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts.

Distinctive g-Factor of Moiré-Confined Excitons in van der Waals Heterostructures.

We investigated the valley Zeeman splitting of excitonic peaks in the microphotoluminescence (µPL) spectra of high-quality hBN/WS2/MoSe2/hBN heterostructures under perpendicular magnetic fields up to 20 T. We identify two neutral exciton peaks in the µPL spectra; the lower-energy peak exhibits a reduced g-factor relative to that of the higher energy peak and much lower than the recently reported values for interlayer excitons in other van der Waals (vdW) heterostructures. We provide evidence that such a discernible g-factor stems from the spatial confinement of the exciton in the potential landscape created by the moiré pattern due to lattice mismatch or interlayer twist in heterobilayers. This renders magneto-µPL an important tool to reach a deeper understanding of the effect of moiré patterns on excitonic confinement in vdW heterostructures.

Zitterbewegung of Moiré Excitons in Twisted MoS_{2}/WSe_{2} Heterobilayers.

The moiré 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 moiré exciton. In the case of MoS_{2}/WSe_{2} heterobilayers, the moiré trapping potential has honeycomb symmetry and, consequently, the moiré 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 moiré 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 moiré excitons in van der Waals heterostructures as an advantageous solid-state platform to probe Zitterbewegung, broadly tunable by gating and interlayer twist angle.

Skyrmion-(Anti)Vortex Coupling in a Chiral Magnet-Superconductor Heterostructure.

We report experimental coupling of chiral magnetism and superconductivity in [IrFeCoPt]/Nb heterostructures. The stray field of skyrmions with radius ≈50 nm is sufficient to nucleate antivortices in a 25 nm 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 toward controllable topological hybrid materials, unattainable to date.

Hydrogen-Induced High-Temperature Superconductivity in Two-Dimensional Materials: The Example of Hydrogenated Monolayer MgB_{2}.

Hydrogen-based compounds under ultrahigh pressure, such as the polyhydrides H_{3}S and 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 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.

Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder.

Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges - enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies. The role played by static disorder on the As sites is to promote p-type conductivity in the unstrained BAs bulk crystal, consistent with experimental observations. These findings illuminate the intricate and interdependent changes in crystal structure and lattice disorder on the electronic degrees of freedom of semiconductors and semimetals.

Two-band superconductors: hidden criticality deep in the superconducting state.

We show that two-band superconductors harbor hidden criticality deep in the superconducting state, stemming from the critical temperature of the weaker band taken as an independent system. For sufficiently small interband coupling γ the coherence length of the weaker band exhibits a remarkable deviation from the conventional monotonic increase with temperature, namely, a pronounced peak close to the hidden critical point. The magnitude of the peak scales as ∝γ-µ, with the Landau critical exponent µ=1/3, the same as found for the mean-field critical behavior with respect to the source field in ferromagnets and ferroelectrics. Here reported hidden criticality of multiband superconductors can be experimentally observed by, e.g., imaging of the variations of the vortex core in a broader temperature range. Similar effects are expected for the superconducting multilayers.

Unconventional vortex states in nanoscale superconductors due to shape-induced resonances in the inhomogeneous cooper-pair condensate.

Vortex matter in mesoscopic superconductors is known to be strongly affected by the geometry of the sample. Here we show that in nanoscale superconductors with coherence length comparable to the Fermi wavelength the shape resonances of the order parameter results in an additional contribution to the quantum topological confinement-leading to unconventional vortex configurations. Our Bogoliubov-de Gennes calculations in a square geometry reveal a plethora of asymmetric, giant multivortex, and vortex-antivortex structures, stable over a wide range of parameters and which are very different from those predicted by the Ginzburg-Landau theory. These unconventional states are relevant for high-T(c) nanograins, confined Bose-Einstein condensates, and graphene flakes with proximity-induced superconductivity.

Large magnetoresistance oscillations in mesoscopic superconductors due to current-excited moving vortices.

We show in the case of a superconducting Nb ladder that a mesoscopic superconductor typically exhibits magnetoresistance oscillations whose amplitude and temperature dependence are different from those stemming from the Little-Parks effect. We demonstrate that these large resistance oscillations (as well as the monotonic background on which they are superimposed) are due to current-excited moving vortices, where the applied current in competition with the oscillating Meissner currents imposes or removes the barriers for vortex motion in an increasing magnetic field. Because of the ever present current in transport measurements, this effect should be considered in parallel with the Little-Parks effect in low-critical temperature (T(c)) samples, as well as with recently proposed thermal activation of dissipative vortex-antivortex pairs in high-T(c) samples.

Rectification by an imprinted phase in a Josephson junction.

A Josephson phase shift can be induced in a Josephson junction by a strategically nearby pinned Abrikosov vortex (AV). For an asymmetric distribution of an imprinted phase along the junction (controlled by the position of the AV) such a simple system is capable of rectification of ac current in a broad and tunable frequency range. The resulting rectified voltage is a consequence of the directed motion of a Josephson antivortex which forms a pair with the AV when at local equilibrium. The proposed realization of the ratchet potential by an imprinted phase is more efficient than the asymmetric geometry of the junction itself, is easily realizable experimentally, and provides rectification even in the absence of an applied magnetic field.

Formation of multiple-flux-quantum vortices in mesoscopic superconductors from simulations of calorimetric, magnetic, and transport properties.

Because of strong flux confinement in mesoscopic superconductors, a "giant" vortex may appear in the ground state of the system in an applied magnetic field. This multiquanta vortex can then split into individual vortices (and vice versa) as a function of, e.g., applied current, magnetic field, or temperature. Here we show that such transitions can be identified by calorimetry, as the formation or splitting of a giant vortex results in a clear jump in measured heat capacity versus external drive. We attribute this phenomenon to an abrupt change in the density of states of the quasiparticle excitations in the vortex core(s), and further link it to a sharp change of the magnetic susceptibility at the transition--proving that the formation of a giant vortex can also be detected by magnetometry.

Extended Ginzburg-Landau formalism for two-band superconductors.

Recent observation of unusual vortex patterns in MgB(2) single crystals raised speculations about possible "type-1.5" superconductivity in two-band materials, mixing the properties of both type-I and type-II superconductors. However, the strict application of the standard two-band Ginzburg-Landau (GL) theory results in simply proportional order parameters of the two bands-and does not support the "type-1.5" behavior. Here we derive the extended GL formalism (accounting all terms of the next order over the small τ=1-T/T(c) parameter) for a two-band clean s-wave superconductor and show that the two condensates generally have different spatial scales, with the difference disappearing only in the limit T→T(c). The extended version of the two-band GL formalism improves the validity of GL theory below T(c) and suggests revisiting the earlier calculations based on the standard model.

Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design.

Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii-Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics.

Formation of stripelike flux patterns obtained by freezing kinematic vortices in a superconducting Pb film.

We demonstrate experimentally and theoretically that the dissipative state of superconducting samples with a periodic array of holes at high current densities consists of flux rivers resulting from a short-range attractive interaction between vortices. This dynamically induced vortex-vortex attraction results from the migration of quasiparticles out of the vortex core (kinematic vortices). We have directly visualized the formation of vortex chains by scanning Hall probe microscopy after freezing the dynamic state by a field cooling procedure at a constant bias current. Similar experiments carried out in a sample without holes show no hint of flux river formation. We shed light on this nonequilibrium phenomena modeled by time-dependent Ginzburg-Landau simulations.

Boosting Monte Carlo simulations of spin glasses using autoregressive neural networks.

The autoregressive neural networks are emerging as a powerful computational tool to solve relevant problems in classical and quantum mechanics. One of their appealing functionalities is that, after they have learned a probability distribution from a dataset, they allow exact and efficient sampling of typical system configurations. Here we employ a neural autoregressive distribution estimator (NADE) to boost Markov chain Monte Carlo (MCMC) simulations of a paradigmatic classical model of spin-glass theory, namely, the two-dimensional Edwards-Anderson Hamiltonian. We show that a NADE can be trained to accurately mimic the Boltzmann distribution using unsupervised learning from system configurations generated using standard MCMC algorithms. The trained NADE is then employed as smart proposal distribution for the Metropolis-Hastings algorithm. This allows us to perform efficient MCMC simulations, which provide unbiased results even if the expectation value corresponding to the probability distribution learned by the NADE is not exact. Notably, we implement a sequential tempering procedure, whereby a NADE trained at a higher temperature is iteratively employed as proposal distribution in a MCMC simulation run at a slightly lower temperature. This allows one to efficiently simulate the spin-glass model even in the low-temperature regime, avoiding the divergent correlation times that plague MCMC simulations driven by local-update algorithms. Furthermore, we show that the NADE-driven simulations quickly sample ground-state configurations, paving the way to their future utilization to tackle binary optimization problems.

Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study.

First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a [Formula: see text]-[Formula: see text] direct bandgap nature, while pristine 2D-GaAs and zigzag-line are indirect semiconductors. The bandgap sizes of all configurations are also hydrogen dependent, and wider than that of pristine 2D-GaAs with both PBE and HSE functionals. Even though DFT-vdW interactions increase the adsorption energies and reduce the equilibrium distances of H-GaAs systems, it presents, qualitatively, the same physical results on the stability and electronic properties of our studied systems with PBE functional. According to our results, 2D buckled gallium arsenide is a good candidate to be synthesized by hydrogen surface passivation as its group III-V partners 2D buckled gallium nitride and boron nitride. The hydrogenation of 2D-GaAs tunes the bandgap of pristine 2D-GaAs, which makes it a potential candidate for optoelectronic applications in the blue and violet ranges of the visible electromagnetic spectrum.

Local current injection into mesoscopic superconductors for the manipulation of quantum states.

We perform strategic current injection in a small mesoscopic superconductor and control the (non)equilibrium quantum states in an applied homogeneous magnetic field. In doing so, we realize a current-driven splitting of multiquanta vortices, current-induced transitions between states with different angular momenta, and current-controlled switching between otherwise degenerate quantum states. These fundamental phenomena form the basis for the electronic and logic applications discussed, and are confirmed in both theoretical simulations and multiple-small-tunnel-junction transport measurements.

Tunable 2D-gallium arsenide and graphene bandgaps in a graphene/GaAs heterostructure: an ab initio study.

The bandgap behavior of 2D-GaAs and graphene have been investigated with van der Waals heterostructured into a yet unexplored graphene/GaAs bilayer, under both uniaxial stress along c axis and different planar strain distributions. The 2D-GaAs bandgap nature changes from [Formula: see text]-K indirect in isolated monolayer to [Formula: see text]-[Formula: see text] direct in graphene/GaAs bilayer. In the latter, graphene exhibits a bandgap of 5 meV. The uniaxial stress strongly affects the graphene electronic bandgap, while symmetric in-plane strain does not open the bandgap in graphene. Nevertheless, it induces remarkable changes on the GaAs bandgap-width around the Fermi level. However, when applying asymmetric in-plane strain to graphene/GaAs, the graphene sublattice symmetry is broken, and the graphene bandgap is open at the Fermi level to a maximum width of 814 meV. This value is much higher than that reported for just graphene under asymmetric strain. The [Formula: see text]-[Formula: see text] direct bandgap of GaAs remains unchanged in graphene/GaAs under different types of applied strain. The analyses of phonon dispersion and the elastic constants yield the dynamical and mechanical stability of the graphene/GaAs system, respectively. The calculated mechanical properties for bilayer heterostructure are better than those of their constituent monolayers. This finding, together with the tunable graphene bandgap not only by the strength but also by the direction of the strain, enhance the potential for strain engineering of ultrathin group-III-V electronic devices hybridized by graphene.

Josephson vortex loops in nanostructured Josephson junctions.

Linked and knotted vortex loops have recently received a revival of interest. Such three-dimensional topological entities have been observed in both classical- and super-fluids, as well as in optical systems. In superconductors, they remained obscure due to their instability against collapse - unless supported by inhomogeneous magnetic field. Here we reveal a new kind of vortex matter in superconductors - the Josephson vortex loops - formed and stabilized in planar junctions or layered superconductors as a result of nontrivial cutting and recombination of Josephson vortices around the barriers for their motion. Engineering latter barriers opens broad perspectives on loop manipulation and control of other possible knotted/linked/entangled vortex topologies in nanostructured superconductors. In the context of Josephson devices proposed to date, the high-frequency excitations of the Josephson loops can be utilized in future design of powerful emitters, tunable filters and waveguides of high-frequency electromagnetic radiation, thereby pushing forward the much needed Terahertz technology.

Two-dimensional binary clusters in a hard-wall trap: Structural and spectral properties.

Within the Monte Carlo formalism supplemented by the modified Newton-Raphson optimization technique, we investigated structural and dynamical properties of two-dimensional binary clusters confined in an external hard-wall potential. Two species of differently charged classical particles, interacting through the repulsive Coulomb force are confined in the cluster. Subtle changes in the energy landscape and the stable cluster configurations are investigated as a function of the total number of particles and the relative number of each of the two particle species. The excitation spectrum and the normal modes corresponding to the ground-state configuration of the system are discussed, and the lowest nonzero eigenfrequency as a measure of the stability of the cluster is analyzed. The influence of the particle mass on the eigenfrequencies and eigenmodes are studied, i.e., we study a binary system of particles with different charge and different mass. Several unique features distinct from a monodisperse system are obtained.