材料科学
The Materials Genome Initiative catalyzed the proliferation of centralized platforms--SaaS, PaaS, and IaaS--that aggregate computational and experimental resources for accelerated materials discovery. In parallel, breakthroughs in large…
This work presents a systematic study of the magnetocaloric effect in the nanostructured perovskite series $La_{0.6}Sr_{0.4}Fe_{1-x}Co_{x}O_3$ (x = 0, 0.2, 0.5, 0.8, and 1.0), synthesized by a pore-wetting method using polymeric membranes…
Dopant distribution in two-dimensional semiconductors is typically assumed to be stochastic, limiting deterministic defect engineering. Here, we show that non-equilibrium growth kinetics can be harnessed to define dopant-driven strain…
RuO$_2$ has been regarded as a prototypical candidate for metallic altermagnet, offering a potential platform for high-speed and high-efficiency spintronics. However, the magnetic ground state of RuO$_2$ remains a topic of active debate due…
Further development of nuclear power plant technology relies heavily on materials durability under operating conditions. Estimating the materials performance in the operando tests is crucial. In this paper, the mechanical behavior of thin…
Charge density wave (CDW) formation in two-dimensional materials is governed by complex competing lattice instabilities that remain incompletely understood. Here, we investigate the structural evolution of monolayer $\mathrm{1T-VSe}_{2}$…
Yttrium iron garnet (YIG) is a ferrimagnetic insulator valued for its high Curie temperature, very low magnetic damping, and ability to support long-range spin-wave transport. These qualities have established it as a cornerstone material in…
Understanding defect evolution is essential to the structural stability of quasicrystals, yet the kinetics of defect repair remain poorly understood. Here, by combining the string method and the spring pair method, we determine the minimum…
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…
A strategy to overcome sluggish hydrogenation/dehydrogenation of magnesium is demonstrated by creating magnesium-graphene interphase boundaries via high-pressure torsion (HPT). HPT reduces the grain size of pure magnesium from 1 mm to 850…
Unlike cubic GeSn, which requires a high Sn concentration to undergo an indirect-to-direct bandgap transition, lonsdaleite (2H) germanium is an intrinsic direct-gap semiconductor. We employ first-principles density functional theory to…
The extremely low solubility of helium in liquid metals may lead to rapid supersaturation, promoting spontaneous formation of helium bubbles by nucleation. Once nucleated, the stability of these bubbles is governed by the properties of the…
Fe$_3$GeTe$_2$ is a prototypical metallic van der Waals ferromagnet with itinerant magnetism and a highly tunable Curie temperature, yet how electronic excitations couple to spin and lattice degrees of freedom across its magnetic transition…
Extra components in series to non-ferroelectric capacitance can cause apparent ferroelectric D-E hysteresis loops even with the double-wave method (DWM). Characteristics of fake loops are studied withsimple circuit models, and suspicious…
We report the synthesis of the Cr analogue of sugilite, KNa$_2$Cr$_2$Li$_3$Si$_{12}$O$_{30}$, in the milarite-type framework. Rietveld refinement of a composition-conserving antisite model gives $x = 0.0024(18)$ in…
This work reports the fabrication and optical characterization of ultraviolet-emitting plastic scintillators based on polystyrene [-(CH2-CH(C6H5))n-] and polyvinyltoluene [-(CH2-CH(C6H4CH3))n-] doped with different concentrations of…
Electron irradiation is essential for materials characterization and modification, though the fundamental interactions between incident electrons and host materials remain under investigation. Here, we employ first-principles simulations to…
Control of light polarization and propagation in sub-wavelength architectures is foundational to nanophotonic technologies. A frontier direction is to leverage strong optical spin-orbit interactions to realize polarization-selective light…
We present a variational reduced-order model for three-dimensional coplanar propagation of sharp cracks in heterogeneous perfectly brittle solids under mixed-mode I+II+III loading. The approach connects the variational fracture formulation…
Ultrafast melting is fundamentally a structural transition of the ionic lattice, but this rearrangement also reshapes the electronic properties by changing the energy landscape and scattering mechanisms. Although the electrons react almost…