材料科学
The demand for safe, high-energy-density batteries has spotlighted halide solid-state electrolytes, which offer the potential for enhanced ionic mobility, electrochemical stability, and interfacial deformability. Accelerating their…
Two-dimensional (2D) carbon networks, from pristine graphene to defect-rich and amorphous monolayers, exhibit a complex structure-energy landscape governed not only by local bonding but also by medium-range order and network topology.…
The observation of a misalignment between the applied heat flux and the measured temperature gradient in insulating solids induced by magnetic field has become a subject of experimental investigation, theoretical speculation, and unsettled…
Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…
The magnetic ground state of RuO$_2$ has been under intense debate. Using first-principles calculations, we show that compressive strain along [001] direction stabilizes an altermagnetic phase in RuO$_2$ thin films grown on (100) and (110)…
Labyrinthine stripe patterns are common in many physical systems, yet their lack of long-range order makes quantitative characterization challenging. We investigate the evolution of such patterns in bismuth-doped yttrium iron garnet…
Barium titanate-based perovskites are important candidates for lead-free dielectric and electromechanical technologies. In Zr-substituted BaTiO$_3$ (BZT), functional behavior is usually discussed in terms of the average Zr concentration,…
The inherent compositional heterogeneity of multi-principal element alloys (MPEAs) gives rise to complex, spatially varying mechanical fields that cannot be uniquely determined from coarse-grained composition descriptors. This…
Metal-to-insulator transitions (MITs), particularly near room temperature, have been extensively studied in nonmagnetic and conventional ferromagnetic and antiferromagnetic systems, yet the co-emergence of MIT and altermagnetism (AM)…
Antiperovskite derivatives have recently emerged as promising lead-free alternatives to halide perovskites for optoelectronic applications. Here, using a comprehensive first-principles calculations including density functional perturbation…
The spin and orbital Hall effects convert longitudinal charge currents into transverse flows of electronic angular momentum. Here we develop an atomistic theory of the recently proposed lattice-vibrational analogue, in which a longitudinal…
Antiferromagnetic (AFM) and ferromagnetic (FM) skyrmions possess unique advantages for spintronic applications. AFM skyrmions eliminate the skyrmion Hall effect and exhibit fast dynamics, whereas FM skyrmions are easier to nucleate and…
We study the mechanical response of quasi-brittle polymethyl methacrylate (PMMA) specimens containing controlled random distributions of laser-cut holes. Tensile tests combined with digital image correlation reveal a nearly linear decrease…
Multiple x-ray beams generated by interference processes in perfect crystals were imaged with a resolution of about 100nm using tele-ptychography in the diffraction direction. These multiple wave-fields, also known as x-ray diffraction…
The p-type surface conductivity of H-terminated diamond (HD, H-diamond) has created new path ways for developing diamond based electronic devices as well as chemical and bio-sensors. However, the hydrophobic nature of the HD surface can…
We have performed in situ time-resolved X-ray diffraction at ~100 GPa on laser-shocked CaSiO3 glass to investigate the glass-to-crystal transition. At this extreme pressure, we observe the ultrafast crystallization of the CaSiO3 perovskite…
A material that reveals two or more ferroelectric properties at the same time is called multiferroic materials. The most commonly multiferroic materials shows ferroelectricity and ferromagnetism property within a single phase. Accordingly…
We propose a mechanism for insulator-to-metal (IM) transitions driven by the mismatch of quantized formal polarization (QFP), a symmetry-protected bulk invariant. For a material with a low-symmetry insulating phase and a high-symmetry phase…
Hyperspectral photoluminescence (HSPL) imaging provides spatially resolved spectral information for monolayer transition-metal dichalcogenides (TMDs), enabling the detection of subtle variations in excitonic features that are not accessible…
Extended solids that combine unpaired electron spin and structural chirality can host unconventional magnetic behaviors with potential for electronic technologies. A versatile strategy for creating chiral solids is incorporation of chiral…