材料科学
Defect concentrations in semiconductors are strongly influenced by thermal history during growth and cooldown, yet most defect calculations assume either instantaneous quenching from high temperature or that full-equilibrium is maintained -…
Cut-and-project from a symmetric structure in a higher-dimensional space is a standard method for describing the structure of a large class of quasicrystals. By means of a novel localization procedure, we now show how local physical…
Radiation-induced segregation (RIS) poses a significant challenge for ferritic Fe-Cr alloys under irradiation, as it can compromise mechanical integrity and increase susceptibility to intergranular corrosion. Yet, the mechanisms governing…
Polyamide 6,6 (PA66) is a key engineering polymer, whose unique mechanical properties arise from strong interchain hydrogen bonding. However, its hygroscopic nature makes it highly sensitive to water uptake, which markedly alters its…
Using periodic DFT, we examined the adsorption of NO2, NH3, and O3 on the h-BN side of a graphene/h-BN heterostructure designed as a model gas sensor material. The h-BN overlayer serves both as an active adsorption surface and as protection…
Functionalized conjugated polymers are promising materials for electromechanical applications due to predicted giant piezoelectricity, arising from anomalously large dynamical effective charges and an enhanced response in the proximity of…
Compared to van der Waals moir\'e systems, molecular assembly has emerged as an exciting alternative platform for superlattice engineering via heterointegration. The electronic properties of the self-assembled square lattice monolayer…
We demonstrate that the diagonal curvature in second-order Jahn-Teller theory (SOJTT) can be negative, invalidating its foundational positivity assumption. Using a frozen-phonon many-body expansion, we show no quantum-mechanical principle…
MgAgSb, a promising thermoelectric material, undergoes reversible phase transitions that drastically alter its thermal transport behavior. Using first-principles calculations, we systematically investigate the lattice thermal conductivity…
Quantum spin Hall insulators, or synonymously known as 2D topological insulators, are crucial 2D systems hosting topologically protected edge states. The working temperature of this topological quantum phase is dictated by the inverted…
Solid-state hydrogen storage materials are promising candidates for safe and compact hydrogen storage; however, data-driven discovery in this field remains limited by the availability of large-scale, well-curated datasets. Here, we present…
Using hybrid density functional calculations including spin-orbit coupling, we compute the strain evolution of the band structure of monolayer 1H-phase transition-metal dichalcogenides, MX$_2$ (M= Mo, W; X= S, Se, Te), emphasizing an…
We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…
Functional properties of ferroelectric thin films are governed by domains that can be engineered by epitaxial strain. Soft X-ray microscopy can image domain structures with elemental and electronic sensitivity, but hitherto its application…
The universal generalising approach for non-isothermal behaviour of different alloys has been provided together with the novel deformation modelling. Strong correlation between the model approach and experimental results is shown that…
Cold metals are a class of metals with an intrinsic energy gap located close to the Fermi level, which enables cold-carrier injection for steep-slope transistors and is therefore promising for low-power electronic applications.…
Among rare-earth nitrides (RENs), gadolinium nitride (GdN) stands out as a promising material for spintronics owing to its distinctive combination of semiconducting behavior, strong exchange interactions, and intrinsically soft…
The classical material tetrahedron that represents the Structure-Property-Processing-Performance-Characterization relationship is the most important research paradigm in materials science so far. It has served as a protocol to guide…
Antiferromagnets are promising candidates for next-generation spintronic devices owing to their negligible stray fields and ultrafast spin dynamics. The noncollinear antiferromagnet $\mathrm{Mn}_{3}\mathrm{Sn}$ exhibits a large anomalous…
The industrial standard copper (Cu) interconnects face a substantial resistivity increase at thinner linewidths, posing a well-known challenge to limit overall device performance. To address this issue, we have evaluated the potential…