This study presents the experimental realization of metallic NbS2-based one-dimensional van der Waals heterostructures applying a modified NaCl-assisted chemical vapor deposition approach. By employing a "remote salt" strategy, precise control over NaCl supply was achieved, enabling the growth of high-quality coaxial NbS2 nanotubes on single-walled carbon nanotube-boron nitride nanotube (SWCNT-BNNT) templates. With the remote salt strategy, the morphologies of as synthesized NbS2 could be controlled from 1D nanotubes to suspended 2D flakes. Structural characterization via high-resolution transmission electron microscopy (HRTEM) and scanning transmission electron microscopy (STEM) confirms the formation of crystalline NbS2 nanotubes, revealing a distinct bi-layer preference compared to monolayer-dominated semiconducting transition metal dichalcogenide analogs. Optical analyses using UV-vis-NIR and FTIR spectroscopy highlight the metallic nature of NbS2. With Raman analysis, oxidation studies demonstrate relative higher degradation rate of 1D NbS2 under ambient conditions. Density functional theory (DFT) calculations further elucidate the stabilization mechanism of bi-layer NbS2 nanotubes, emphasizing interlayer charge transfer and Coulomb interactions. This work establishes a robust framework for synthesizing metallic 1D vdW heterostructures, advancing their potential applications in optoelectronics and nanodevices.

In recent years, universal scaling has gained renewed attention in the study of magnetocaloric materials. It has been applied to a wide variety of pure elements and compounds, ranging from rare earth-based materials to transition metal alloys, from bulk crystalline samples to nanoparticles. It is therefore necessary to quantify the limits within which the scaling laws would remain applicable for magnetocaloric research. For this purpose, a threefold approach has been followed: a) the magnetocaloric responses of a set of materials with Curie temperatures ranging from 46 to 336 K have been modeled with a mean-field Brillouin model, b) experimental data for Gd has been analyzed, and c) a 3D-Ising model ---which is beyond the mean-field approximation--- has been studied. In this way we can demonstrate that the conclusions extracted in this work are model-independent. It is found that universal scaling remains applicable up to applied fields which provide a magnetic energy to the system up to 8\% of the thermal energy at the Curie temperature. In this range, the predicted deviations from scaling laws remain below the experimental error margin of carefully performed experiments. Therefore, for materials whose Curie temperature is close to room temperature, scaling laws at the Curie temperature would be applicable for the magnetic field range available at conventional magnetism laboratories ($\sim 10$ T), well above the fields which are usually available for magnetocaloric devices.

We present a detailed theoretical analysis of a peculiar generation of multiple bound states in the continuum (BICs) in two-dimensional periodic arrays of dielectric spheres. They emerge in high-symmetry lattices with the $C_{6v}$ and $C_{4v}$ point groups and involve doubly degenerate quasi-guided modes at the $\Gamma$ point that can couple to external radiation. By tuning a system parameter, the doubly degenerate modes can exhibit accidental BICs at a critical parameter. In the vicinity of the critical parameter, the two bands originating from the degenerate mode exhibit multiple off-$\Gamma$ BICs. They move and annihilate across the two bands by changing the parameter around the critical one. A ring-like high $Q$ channel pinned with multiple BICs emerges particularly for the $C_{6v}$ case. Across the critical coupling, the total vorticity of the multiple BICs is conserved. The $\vb*{k}\cdot\vb*{p}$ perturbation theory explains some features of the phenomena reasonably well.

We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT results revealed that GD3 dispersion force correction significantly improves the reliability of prediction. Also sufficient amount of long-range exchange is important to make it reliable further, agreeing with the previous work on argon dimer. In the semi-empirical methods, PM6 and PM7 qualitatively reproduce the stabilization by docking , yet under- and over-estimating the docking energies by ~10 kcal/mol, respectively.

Geometrically frustrated magnets provide abundant opportunities for discovering complex spin textures, which sometimes yield unconventional electromagnetic responses in correlated electron systems. It is theoretically predicted that magnetic frustration may also promote a topologically nontrivial spin state, i.e., magnetic skyrmions, which are nanometric spin vortices. Empirically, however, skyrmions are essentially concomitant with noncentrosymmetric lattice structures or interfacial-symmetry-breaking heterostructures. Here, we report the emergence of a Bloch-type skyrmion state in the frustrated centrosymmetric triangular-lattice magnet Gd2PdSi3. We identified the field-induced skyrmion phase via a giant topological Hall response, which is further corroborated by the observation of in-plane spin modulation probed by resonant x-ray scattering. Our results exemplify a new gold mine of magnetic frustration for producing topological spin textures endowed with emergent electrodynamics in centrosymmetric magnets.

The intrinsic electronic properties of La$_3$Ni$_2$O$_{7}$ have been selectively investigated by nuclear quadrupole resonance (NQR) at the La(2) site outside the NiO$_2$ bilayers. The La(2)$_{\rm a}$ site of the ideal La$_3$Ni$_2$O$_{7}$ is clearly distinguished from the La(2)$_{\rm b}$ site close to the local defects. Below 150K, almost half of the intrinsic La(2)$_{\rm a}$ sites are dominated by a finite internal field within the $ab$ plane, while the other half are dominated by zero internal field. The result is fully consistent with the single spin-spinless stripe order of ($\cdots\uparrow\circ\downarrow\circ\uparrow\circ\cdots$), where the reduced Ni magnetic moments are parallel to the $ab$-plane. Even for the La(2)$_{\rm b}$ site, the result is also explained within the same model by considering the inhomogeneous internal magnetic fields enhanced around the nearby defects such as oxygen vacancies. These findings provide unambiguous microscopic evidence for the single spin-spinless stripe order below 150 K at ambient pressure.

The universal oscillation of the tunnel magnetoresistance (TMR) ratio as a function of the insulating barrier thickness in crystalline magnetic tunnel junctions (MTJs) is a long-standing unsolved problem in condensed matter physics. To explain this, we here introduce a superposition of wave functions with opposite spins and different Fermi momenta, based on the fact that spin-flip scattering near the interface provides a hybridization between majority- and minority-spin states. In a typical Fe/MgO/Fe MTJ, we solve the tunneling problem and show that the TMR ratio oscillates with a period of $\sim3\,$Å by varying the MgO thickness, consistent with previous and present experimental observations.

We report on the fabrication and characterization of dual-gated hexagonal boron nitride (hBN)/bilayer-graphene (BLG) superlattices. Due to the moire effect, the hBN/BLG superlattice harbors an energy gap at the charge neutral point (CNP) and the satellites even without a perpendicular electric field. In BLG, moreover, the application of a perpendicular electric field tunes the energy gap, which contrasts with the single-layer graphene (SLG) and is linked to the family of rhombohedral multilayer graphene. Therefore, the hBN/BLG superlattice is accompanied with non-trivial energy-band topology and a narrow energy band with van Hove singularities. By the dual gating, systematic engineering of the energy-band structure can be performed and the carrier concentration is fine-tunable. This review is an extended version of the talk based on ref. [1], which is also a supplementary to the ref. T. Iwasaki, Y. Morita, K. Watanabe, T. Taniguchi, Phys. Rev. B106, 165134 (2022) and Phys. Rev. B109, 075409 (2024). The data show the universality and diversity in the physics of the hBN/BLG superlattices.

We review the fabrication and transport characterization of hexagonal boron nitride (hBN)/Bernal bilayer graphene (BLG) moiré superlattices. Due to the moiré effect, the hBN/BLG moiré superlattices exhibit an energy gap at the charge neutrality point (CNP) even in the absence of a perpendicular electric field. In BLG, the application of a perpendicular electric field tunes the energy gap at the CNP, which contrasts with single-layer graphene and is similar to the family of rhombohedral multilayer graphene. The hBN/BLG moiré superlattice is associated with non-trivial energy-band topology and a narrow energy band featuring a van Hove singularity. By employing a dual-gated device structure where both the perpendicular displacement field and the carrier density are individually controllable, systematic engineering of the energy-band structure can be achieved. The data presented here demonstrate the universality and diversity in the physics of hBN/BLG moiré superlattices.

Perovskite-type iron oxides with Fe4+ ions have attracted much attention for their versatile helimagnetic phases. While the introduction of a layered A-site ordered structure to AFeO3 with Fe4+ ions potentially lead to novel helimagnetic phases, the synthetic pathway spanning high pressure range is apparently difficult to elucidate. Here, we explored new A-site ordered perovskite-type iron oxides (Ca,Ba)FeO3-{\delta} with Fe4+ ions with the support of first-principles calculations evaluating thermodynamic stability at selected pressures and chemical compositions. Among the six types of putative A-site ordered perovskites with and without oxygen vacancy, only two types of oxygen-deficient perovskites CaBaFe2O6-{\delta} and Ca(Ba0.9Ca0.1)2Fe3O9-{\delta} ({\delta}~1) were successfully obtained by high-pressure synthesis, being consistent with the DFT-based convex-hull calculations. Considering the evaluated stability of the putative perovskites at selected pressures, we adopted low-temperature topotactic oxidation using ozone at ambient pressure and obtained the oxidized perovskites CaBaFe2O6-{\delta} ({\delta}~0.4) and Ca(Ba0.9Ca0.1)2Fe3O9-{\delta} ({\delta}~0.6), potentially showing novel helimagnetic phases. This study demonstrates that computational visualization of multi-step synthetic pathways involving high pressure can accelerate the search for new metastable perovskites with rich magnetic phases.

Magnetic skyrmions are topologically stable spin swirls with particle-like character and potentially suitable for the design of high-density information bits. While most known skyrmion systems arise in noncentrosymmetric systems with Dzyaloshinskii-Moriya interaction, also centrosymmetric magnets with a triangular lattice can give rise to skyrmion formation, with geometrically-frustrated lattice being considered essential in this case. Until today, it remains an open question if skyrmions can also exist in the absence of both geometrically-frustrated lattice and inversion symmetry breaking. Here, we discover a square skyrmion lattice state with 1.9 nm diameter skyrmions in the centrosymmetric tetragonal magnet GdRu2Si2 without geometrically-frustrated lattice by means of resonant X-ray scattering and Lorentz transmission electron microscopy experiments. A plausible origin of the observed skyrmion formation is four-spin interactions mediated by itinerant electrons in the presence of easy-axis anisotropy. Our results suggest that rare-earth intermetallics with highly-symmetric crystal lattices may ubiquitously host nanometric skyrmions of exotic origins.

Monolayer Janus transition-metal dichalcogenides (TMDCs), such as WSeTe, exhibit Rashba-type spin-orbit coupling (SOC) due to broken out-of-plane mirror symmetry. Here, we theoretically demonstrate that pure spin Hall currents can be generated under light irradiation based on a tight-binding model. Rashba-type SOC plays a crucial role in determining the spin polarization direction and enhancing the generation efficiency of pure spin Hall currents. Our findings establish Janus TMDCs as promising materials for next-generation optospintronic devices.

The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is currently no experimental technique to systematically measure them on the relevant atomic length scale. Here, we introduce an atomic force microscopy based method to semiquantitatively map the surface diffusion potential on an atomic length scale. In this proof of concept experiment, we show that the atomic force microscope damping signal at constant frequency-shift can be linked to nonconservative processes associated with the lowering of energy barriers and compared with calculated single-atom diffusion energy barriers.

We investigate a two-dimensional (2D) heterostructure consisting of few-layer direct bandgap ReS2, a thin h-BN layer and a monolayer graphene for application to various electronic devices. Metal-insulator-semiconductor (MIS)-type devices with two-dimensional (2D) van-der-Waals (vdW) heterostructures have recently been studied as important components to realize various multifunctional device applications in analogue and digital electronics. The tunnel diodes of ReS2/h-BN/graphene exhibit light tuneable rectifying behaviours with low ideality factors and nearly temperature independent electrical characteristics. The devices behave like conventional MIS-type tunnel diodes for logic gate applications. Furthermore, similar vertical heterostructures are shown to operate in field effect transistors with a low threshold voltage and a memory device with a large memory gate for future multifunctional device applications.

We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with exact solutions, and millions of atoms with linear scaling. We give details of the representation of the density matrix and the approach to finding the electronic ground state, and discuss the implementation of molecular dynamics with linear scaling. We give an overview of the performance of the code, focussing in particular on the parallel scaling, and provide examples of recent developments and applications.

Ultrahigh lattice thermal conductivity materials hold great importance since they play a critical role in the thermal management of electronic and optical devices. Models using machine learning can search for materials with outstanding higher-order properties like thermal conductivity. However, the lack of sufficient data to train a model is a serious hurdle. Herein we show that big data can complement small data for accurate predictions when lower-order feature properties available in big data are selected properly and applied to transfer learning. The connection between the crystal information and thermal conductivity is directly built with a neural network by transferring descriptors acquired through a pre-trained model for the feature property. Successful transfer learning shows the ability of extrapolative prediction and reveals descriptors for lattice anharmonicity. Transfer learning is employed to screen over 60000 compounds to identify novel crystals that can serve as alternatives to diamond.

First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the insulator-to-metal transition, a century-old problem in condensed matter. Accurate simulations of liquid hydrogen are also essential for modeling gas giant planets. Here we perform an exhaustive study of the equation of state of hydrogen using Density Functional Theory and quantum Monte Carlo simulations. We find that the pressure predicted by Density Functional Theory may vary qualitatively when using different functionals. The predictive power of first-principle simulations is restored by validating each functional against higher-level wavefunction theories, represented by computationally intensive variational and diffusion Monte Carlo calculations. Our simulations provide evidence that hydrogen is denser at planetary conditions, compared to currently used equations of state. For Jupiter, this implies a lower bulk metallicity (i.e., a smaller mass of heavy elements). Our results further amplify the inconsistency between Jupiter's atmospheric metallicity measured by the Galileo probe and the envelope metallicity inferred from interior models.

Vapor transportation is the core process in growing transition-metal dichalcogenides (TMDCs) by chemical vapor deposition (CVD). One inevitable problem is the spatial inhomogeneity of the vapors. The non-stoichiometric supply of transition-metal precursors and chalcogen leads to poor control in products' location, morphology, crystallinity, uniformity and batch to batch reproducibility. While vapor-liquid-solid (VLS) growth involves molten precursors at the growth temperatures higher than their melting points. The liquid sodium molybdate can precipitate solid MoS2 monolayers when saturated with sulfur vapor. Taking advantage of the VLS growth, we achieved three kinds of important achievements: (a) 4-inch-wafer-scale uniform growth of MoS2 flakes on SiO2/Si substrates, (b) 2-inch-wafer-scale growth of continuous MoS2 film with a grain size exceeding 100 um on sapphire substrates, and (c) pattern (site-controlled) growth of MoS2 flakes and film. We clarified that the VLS growth thus pave the new way for the high-efficient, scalable synthesis of two-dimensional TMDC monolayers.

The two-dimensional (2D) material Cr$_2$Ge$_2$Te$_6$ is a member of the class of insulating van der Waals magnets. Here, using high resolution angle-resolved photoemission spectroscopy in a detailed temperature dependence study, we identify a clear response of the electronic structure to a dimensional crossover in the form of two distinct temperature scales marking onsets of modifications in the electronic structure. Specifically, we observe Te $p$-orbital-dominated bands to undergo changes at the Curie transition temperature T$_C$ while the Cr $d$-orbital-dominated bands begin evolving at a higher temperature scale. Combined with neutron scattering, density functional theory calculations, and Monte Carlo simulations, we find that the electronic system can be consistently understood to respond sequentially to the distinct temperatures at which in-plane and out-of-plane spin correlations exceed a characteristic length scale. Our findings reveal the sensitivity of the orbital-selective electronic structure for probing the dynamical evolution of local moment correlations in vdW insulating magnets.

This study reports the observation of the large anomalous Nernst effect in polycrystalline ferromagnetic Co$_{2}$MnGa (CMG) slabs prepared by a spark plasma sintering method. By optimizing the sintering conditions, the anomalous Nernst coefficient reaches ~7.5 $\mu$V K$^{-1}$ at room temperature, comparable to the highest value reported in the single-crystalline CMG slabs. Owing to the sizable anomalous Nernst coefficient and reduced thermal conductivity, the dimensionless figure of merit in our optimized CMG slab shows the record-high value of ~8$\times$10$^{-4}$ at room temperature. With the aid of the nano/microstructure characterization and first-principles phonon calculation, this study discusses the dependence of the transport properties on the degree of crystalline ordering and morphology of crystal-domain boundaries in the sintered CMG slabs. The results reveal a potential of polycrystalline topological materials for transverse thermoelectric applications, enabling the construction of large-scale modules.