材料科学
Solid-state batteries require lithium-ion conductors that combine high ionic conductivity with stability under harsh electrochemical and chemical conditions. Here, we investigate the chemical factors governing the stability of NASICON-type…
Conventional metals, insulators, and semimetals are constrained by fundamental limitations in terms of their thermoelectric performance. Topological materials offer certain features that allow them to circumvent these constraints, and…
Multi-principal element alloys (MPEAs), also known as high-entropy alloys, have garnered significant interest across many applications due to their exceptional properties. Equilibrium vacancy concentrations in MPEAs influence diffusion and…
Antiferroelectricity (AFE) is a fundamental concept in physics and materials science. Conventional AFEs have the picture of alternating local electric dipoles defined in real space. Here, we discover a new class of AFEs, termed type-II…
We reveal a fundamental geometric structure of momentum space arising from the nonadiabatic evolution of Bloch electrons. By extending semiclassical wave packet theory to incorporate nonadiabatic effects, we introduce a momentum-space…
Obtaining accurate transition state (TS) energies is a bottleneck in computational screening of complex materials and reaction networks due to the high cost of TS search methods and first-principles methods such as density functional theory…
Crystal structure prediction (CSP) is crucial for identifying stable crystal structures in given systems and is a prerequisite for computational atomistic simulations. Recent advances in neural network potentials (NNPs) have reduced the…
The most common species in liquid water, next to neutral H$_2$O molecules, are the H$_3$O$^+$ and OH$^-$ ions. In a dynamic picture, their exact concentrations depend on the time scale at which these are probed. Here, using a…
Nanocluster impact on a free-standing graphene is performed by the molecular dynamics simulation, and the dynamical motion of the free-standing graphene is investigated. The graphene is bended by the incident nanocluster, and a transverse…
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat…
Future quantum computing architectures require electro-optic materials that maintain a strong, stable performance at cryogenic temperatures. In conventional electro-optic materials, large electro-optic coefficients are often confined to…
Nanoalloys (or alloy nanoparticles) are an important class of materials that are promising for their functional properties. However, designing synthesis protocols to control their structure and chemical ordering is rather challenging. Part…
Materials that intrinsically possess both magnetism and topological states represent a key frontier of quantum materials research. Recently, Mn2(Bi/Sb)2Te5 has emerged as a promising candidate for hosting topological surface states coupled…
Materials identification and structural understanding from powder X-ray diffraction (PXRD) data is a long-standing challenge in materials science, fundamental to discovering and characterizing novel materials. A prerequisite for full…
A device and process strategy for achieving reliable indium gallium zinc oxide and indium oxide transistors compatible with a 400oC BEOL thermal budget and without performance degradation is demonstrated by fully exploiting intrinsic oxide…
Ceramic solid-state batteries with sodium (Na) metal electrodes promise enhanced safety and energy density compared to contemporary secondary batteries. However, the critical delamination of the Na metal electrode during discharge - when…
The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…
Magnetic control of correlated spin systems is central to the development of next-generation spin-based technologies. Rare-earth orthoferrites provide an interesting platform in which exchange coupling between rare-earth 4f and…
Gallium oxide (Ga$_2$O$_3$) is a wide-bandgap semiconductor with exceptional electrical and optical properties, making it a promising material for optoelectronic and sensing applications. In this work, we demonstrate for the first time the…
High-entropy alloys (HEAs) and their two-dimensional counterparts (2D-HEAs) have recently attracted attention due to their tunable properties and catalytic potential, yet their chemical complexity makes direct density functional theory…