Materials Science
Field-driven phenomena, from flash sintering to electromigration, exhibit threshold fields spanning six orders of magnitude. We show their product with the onset activation coherence length is a universal critical activation voltage, Vc…
While antiferromagnetic magnons in two-dimensional (2D) materials hold immense promise for high-frequency spintronics, achieving their efficient active control remains a critical challenge. Here, we propose a universal mechanism for the…
Mimicking the collective excitatory and inhibitory behaviors of biological neurons remains a critical challenge in the development of neuromorphic computing systems that rival the complexity and performance of the human brain. Volatile…
Resorbable magnesium (Mg) alloys are promising candidates for temporary medical devices due to their biodegradability and favorable mechanical properties. To accelerate the design of diluted Mg alloys for implants, we developed a…
We report structural, magnetic, and Raman studies of the disordered double perovskite GdSrCoMnO$_{6}$~(GSCM). DC magnetization shows a ferromagnetic transition at $T_{C} \approx 153$~K. The inverse susceptibility exhibits a downturn above…
This work focuses on the structure, wettability and corrosion behaviors of Ti-6Al-4V alloy after roughening treatments in different concentrations of NaOH aqueous solutions followed by low surface energy hexadecyltrimethoxysilane (HDTMS)…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is a powerful approach for modeling molten salts. However, standard exchange-correlation functionals often neglect dispersion interactions, introducing potential…
Altermagnetism, known for its non-relativistic spin-split band structures with yet compensated moments, is being intensively investigated. Discovering new altermagnetic materials with characteristics suitable for practical use remains an…
Two-dimensional (2D) SnSe is an emerging 2D material exhibiting intriguing properties such as ferroelectricity and nonlinear optical response. Here, high-quality single-crystalline SnSe nanosheets were synthesized via NaCl-assisted chemical…
Digital reticular chemistry relies on accurate crystal structures to power computational screening, data-driven discovery, and structure-property analysis, yet recent studies reveal that more than half of the top-performing candidates in…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…
As fundamental one-dimensional defects, screw dislocations profoundly reshape the energy landscape and carrier dynamics of crystalline materials. By restoring the exact algebra of the screw dislocation group, we unveil the latent symmetry…
Halide perovskites have emerged in the last decade as a new important class of semiconductors for a variety of optoelectronic applications. A lot of previous studies were thus devoted to the characterisation of their point defects. Positron…
Although time-reversal and inversion symmetry constrain the angular momentum of each phonon mode to vanish, we show that the vacuum state of crystals with such symmetries can nevertheless exhibit finite angular momentum fluctuations, which…
In this work, we apply the DFT+U approach for a detailed ab initio study of the refined structure of the low-temperature phase of magnetite [M. S. Senn et al., Nature 481, 173 (2012)]. We compare the electronic properties of this structure…
Altermagnets feature unconventional magnetism due to their momentum-dependent spin splitting purely driven by magnetic order, for which a variety of transition-metal-based d-wave altermagnets have been proposed. However, carbon-based…
The intrinsic incommensurate charge density wave in metal-organic frameworks has remained elusive due to the lack of direct evidence linking atomic-scale structural modulation to macroscopic electronic properties. Using high-quality…
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces…
This study reports on advancements in operando characterization of volume changes in lithium-ion battery (LIB) electrode materials during electrochemical cycling. Volume changes are crucial for LIB operation because they are related to the…
Metal-organic frameworks (MOFs) are a major target of machine-learning-based property prediction, yet most models assume that a single framework representation maps to a single property value. This assumption becomes problematic for…