National Institute for Materials Science

Highly Efficient Exciton Modulation in MoSe2/PdSe2 Heterostructures

Abstract We report a pronounced ∼6-fold enhancement of room-temperature A-exciton emission in a type-I MoSe2/PdSe2 van der Waals heterostructure, yielding a photoluminescence quantum yield of 6%, as compared to ∼1% for as-exfoliated monolayer MoSe2. This unusual enhancement is ac...

Grain-boundary-induced Fe2CrNi-like ordering in austenitic stainless steels revealed by DFT-based Ising optimization

Predicting segregation behavior in concentrated multicomponent systems remains challenging due to strong solute–solute interactions and vast configuration space. Here, we show that in austenitic Fe0.8 − xCr0.2Nix (x = 0.075–0.15) stainless steels, segregation at a low-energy Σ5(2...

Improving the accuracy of fixed-node diffusion Monte Carlo for non-covalent interactions

Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely used benchmark methods for noncovalent interactions (NCIs). However, recent studies have reported notable discrepancies for several hydrogen-bonded and dispersion-dominated systems, raising questi...

Ratiometric Luminescent Thermo‐Hygrometry, Metal‐Dependent Second Harmonic Generation, and Humidity‐Variable Magnetic Relaxation in a Manganese(II)‐Doped Zinc(II) Molecular Halide

ABSTRACT Molecular materials based on metal complexes can link optical, electrical, and magnetic properties, all sensitive to external stimuli. This feature opens a pathway for their exploration as highly efficient sensors and advanced switches. We report the synthetic strategy f...

Thermophysical characterization of amorphous NiTa thin films for heat-assisted magnetic recording using frequency-domain thermoreflectance

The rapid global growth in data volume has intensified the need to increase the recording density of hard disk drives (HDDs) while reducing storage costs. Heat-assisted magnetic recording (HAMR), a next-generation HDD technology based on laser-induced heating, requires accurate t...

Helicity‐Dependent All‐Optical Switching in Bi,Ga‐Substituted Rare‐Earth Iron Garnet Films Driven by Orbital Magnetic Moment

ABSTRACT All‐optical magnetization switching (AOS) is a promising phenomenon for applications such as high‐speed optical modulation technologies, as it enables magnetization switching using only ultrashort laser pulses. AOS induced by circularly polarized light is demonstrated in...

Robust valley-polarized excitonic Mott states and doublons enabled by stacking-controlled moiré geometry

Atomically-thin moiré superlattices offer a platform for interacting bosons, where strong onsite repulsion $${U}_{{{\rm{xx}}}}$$ suppresses double occupancy and supports excitonic Mott states at unit filling. However, moiré confinement also enhances phonon- and disorder-assisted...

Tunable Kondo Behavior in a Bilayer Graphene Quantum Channel

Abstract The interaction between itinerant electrons and localized spins is key to a wide range of electronic phenomena. We present conductance measurements of a quantum point contact (QPC) in bilayer graphene (BLG). Beyond the expected quantized conductance plateaus reflecting s...

Amorphous Tungsten Driving Extraordinary Long‐Range Interlayer Exchange Coupling and Large Spin‐Orbit Torque

ABSTRACT Artificially‐designed magnetic hetero‐structures with an antiferromagnetic alignment of magnetization in magnetic layers, which exploit the interlayer exchange coupling (IEC) through a non‐magnetic layer, are called synthetic antiferromagnets (SyAF) and are a treasure tr...

Topological Structuring of Adhesive Layers to Enhance Resistance against Interfacial Fracture

The reliable bonding of dissimilar materials is crucial for lightweighting and energy saving. However, their interface is often susceptible to fracture, impeding the widespread adoption of composites. While tough adhesion relying only on intermolecular interactions has been effec...

The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic-structure theory and quantum chemical method development. This article reviews the major advances since the previous overview in...

Trion Hall effect in electron–hole double layers

Abstract The realization of Coulomb-coupled electron–hole double layers has enabled the exploration of equilibrium excitons—bound electron–hole pairs—without a magnetic field. Doping an exciton fluid with additional electrons or holes further creates an equilibrium fluid of trion...

Spin magnetic moments in the half-metallic ferromagnet—ferromagnet interface region detected by depth-resolved x-ray magnetic circular dichroism

We study spin magnetic moments near half-metallic Co2FexMn1−xSi (CFMS)/metal interfaces using depth-resolved x-ray magnetic circular dichroism (XMCD) and analyze their robustness against thermal fluctuations. We prepare epitaxial magnetic multilayered films with CFMS/CoFe and CFM...

Kinetic Monte Carlo–Ising Machine Optimization for Atomistic Inverse Design of Solid Electrolytes

Abstract Maximizing ionic conductivity remains a fundamental challenge in the atomistic design of solid electrolytes. To this end, we present a framework that combines kinetic Monte Carlo (KMC) and factorization machine with quadratic-optimization annealing (FMQA), an Ising-machi...

Trace Al/Rb regulation stabilizes Cu-Fe5C2 active sites for ambient-pressure photothermal CO2 hydrogenation to C2-C4 olefin

Photothermal hydrogenation of CO2 offers a solar-driven route to multicarbon hydrocarbons, but controlling carbide formation and maintaining reconstructed active sites remain challenging for iron-based catalysts. Here, we develop a trace Al/Rb co-promoted CuFe2O4 catalyst that en...

Assignment of 39K NMR signals for potassium–graphite intercalation compound KC8

Abstract Potassium–graphite intercalation compounds (K–GICs) have potential applications in potassium-ion batteries. Although previous research has reported solid-state nuclear magnetic resonance (NMR) measurements on K–GICs, the assignment of their 39K NMR spectra remains unclea...

Graphene as a Tunable Nonradiative Bath for Moiré Excitons

A minimal theory of nonradiative energy transfer from a two-dimensional (2D) moiré exciton to a nearby graphene layer is presented. From Fermi’s golden rule the transfer rate is the overlap of the exciton near-field spectrum with the dissipative density response of graphene, weig...

Spin-coherence characterization of boron vacancy defects in hexagonal boron nitride with broadband microwave pulses

Negatively charged boron vacancy (VB−) defects in hexagonal boron nitride (hBN) are promising for nanoscale-proximity quantum sensing. To evaluate their performance, it is important to characterize the spin-coherence times T2* and T2. In this study, we realized subgigahertz Rabi...

ProvMind: provenance-grounded reasoning for materials synthesis

Materials process optimization requires reasoning over routes, conditions, tools and material-flow dependencies, yet most computational formulations flatten synthesis procedures into text or ordered steps. We introduce MatProcBench, a provenance-grounded benchmark constructed fro...

Dynamic Bending Stress Sensing Using NV Centers in a Single-Crystal Diamond MEMS Cantilever

In this study, a single-crystal diamond (SCD) MEMS cantilever was fabricated using a buried graphite sacrificial-layer process. A region containing nitrogen-vacancy (NV) centers formed near the ion-implantation-induced defective layer was directly utilized as the stress-sensing r...