材料科学
CrCoNi medium-entropy alloys exhibit exceptional mechanical properties arising from pronounced chemical complexity, including short-range order (SRO), and low stacking fault energy, posing challenges for large-scale atomistic simulations.…
We report magnetic bistability in single Dy atoms on NaCl(100) thin films. Individual Dy atoms substituting Na at the surface of the NaCl layer are thermally stable up to at least 300 K, display $4f^{9}$ occupancy, out-of-plane easy…
Ferroelectric materials with built-in electric fields are useful for ultrafast electronics and solar cells. Using ultrafast electron diffraction, we here report that ferroelectric BaTiO$_3$ reacts to light with a polarization-sensitive…
Interfacial charge transfer (ICT) provides a powerful route to engineer electronic phases in correlated oxide heterostructures, yet predictive design principles remain elusive. Here, we systematically investigate superlattices composed of…
Phase transitions between crystalline solids occur either through the nucleation and growth mechanism, a process that is slow and destructive or through the diffusion-less and order preserving Martensitic route. In both organic and…
Accurately measuring the magnetocaloric effect is necessary to foster the development of magnetic refrigeration devices. However, current methods are inconvenient, requiring different instruments to measure each individual property or a…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Oxyfluorides containing up to 80 wt% recycled glass from end-of-life solar panels have been investigated. Reduced processing temperature and high transparency have shown that the material has potential for optical applications. In this…
Thin films of functional inorganic materials, particularly oxides, play a vital role in optoelectronics, enabling applications that range from active optical components to MEMS-based architectures. Achieving high aspect ratio patterning of…
Single-atom catalysts (SACs), composed of isolated metal atoms dispersed on solid supports, represent the ultimate expression of atomic efficiency in catalysis. Their remarkable activity and selectivity arise from local coordination…
The hidden altermagnetism has been theoretically proposed and then experimentally confirmed in metal $\mathrm{Cs_{1-\delta}V_2Te_2O}$, which exhibits two nearly degenerate ground-state magnetic configurations (C-type and G-type)…
Phase change materials based on Ge-Sb-Te alloys are widely explored for their potential in both memory devices and thermoelectric applications. In this study, films of Ge2Sb2Te5 (GST) doped with varying concentrations of Pb were prepared…
Grain boundary migration governs microstructural evolution in crystalline materials, directly influencing mechanical properties such as strength and thermal stability. Disconnections, which are line defects formed at grain boundaries in…
The two-dimensional ferroelectric (FE) material CuInP$_2$S$_6$ (CIPS) has garnered considerable interest due to its out-of-plane ferroelectricity at room temperature. However, a notable discrepancy exists between experiments and density…
We describe an all-electron implementation of the Bethe-Salpeter equation (BSE) for the calculation of optical absorption spectra in the full-potential linearized augmented-plane-wave (FLAPW) method. So far, FLAPW implementations have…
Paucity of naturally occurring noncentrosymmetric materials is stimulating growing interest in engineered two-dimensional systems for nonlinear optical applications. Here, we show that breaking inversion symmetry in centrosymmetric bilayer…
Charge transport in polymers, such as polyacrylonitrile (PAN), is crucial for electronics and energy storage. For instance, PAN can transport cations e.g., Li+, by facilitating dynamic cation-nitrile coordination in batteries. However,…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
Topological semimetals offer a rich platform for exploring massless fermion physics and realizing exotic properties with potential technological applications. GdPS, a magnetic semiconductor derived from the nodal-line semimetal ZrSiS…
Dopamine levels are linked to neurological illnesses like Parkinson's and Alzheimer's. Thus, reliable and sensitive detection of dopamine is crucial for early diagnosis and surveillance of neurodegenerative diseases. Non-noble-metal-based…