材料科学
Magnetic topological insulators offer a platform to control electronic topology through magnetic order, yet reliable routes to tune their properties remain limited. Here, we show that ion irradiation allows to modify the magnetic and the…
Crystal graph neural networks predict materials properties by propagating information through local atomic environments. In conventional crystal graph convolutional neural networks (CGCNNs), this propagation depth is increased by stacking…
Hexagonal diamond (HD), an exotic carbon allotrope recently synthesized in bulk form, exhibits superior mechanical properties compared to cubic diamond (CD) and holds promise for advanced industrial and quantum applications. Using…
Burgers vectors (b) of threading dislocations (TDs) in an acidic ammonothermal-grown GaN substrate were investigated using synchrotron radiation x-ray topography (SR-XRT) by combining both reflection and transmission modes. Reflection XRT…
Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…
On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
A tight binding supercell approach is used for the calculation of the electronic structure of the (111) LaAlO$_3$/SrTiO$_3$ interface. The confinement potential at the interface is evaluated solving a discrete Poisson equation by means of…
Ultrafast diffraction is the cutting-edge technique to extract the atomic temperature at femtosecond timescales, and further related quantities - in particular, electron-phonon coupling strength at elevated electronic temperatures. The…
Crystallization during droplet evaporation gives rise to complex, self-organized structures, yet the mechanisms underlying the emergence of ordered functional phases remain poorly understood. In this study, we present a comprehensive,…
Establishing structure-property linkages in polycrystalline materials requires representative two- (2D) and three- (3D) dimensional microstructural inputs for full-field simulations. A core objective of microstructure characterization and…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
The thermal expansion of natural FeWO$_4$ (ferberite) and synthetic FeWO$_4$:Fe$_2$WO$_6$ (7:1) was investigated over the 2-1123 K temperature range combining single-crystal and powder X-ray diffraction together with neutron powder…
We introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo densities of silicon, sodium chloride, and copper as…
Nitrogen-vacancy (NV) centers in diamond are a leading platform for solid-state quantum sensing and quantum information processing. While most optical studies rely on the visible fluorescence associated with the triplet transitions, the…
Autoresearch offers a flexible paradigm for automating scientific tasks, in which an AI agent proposes, implements, evaluates, and refines candidate solutions against a quantitative objective. Here, we use composition-based…
Hydrogen (H2) is a promising carbon-neutral energy carrier. However, its deployment is limited by the lack of lightweight, reversible storage media that operate under practical conditions. Here, we establish nitrogen-doped graphdiyne…
Dirac-Weyl semimetals host both Dirac and Weyl fermions and the exploration of material candidates with tunable topological properties is essential to realize topological spintronic devices. In this work, we propose CaAgBi as a Dirac-Weyl…
This work explores the static and dynamic magnetic properties of weakly antiferromagnetically coupled Fe/Ti superlattices, emphasizing the link between magnetic behavior and structural characteristics. HRTEM and XRD analyses confirm…
Methane hydrate nucleation under nanoconfinement remains poorly understood due to the complex interplay between geometric restriction and molecular ordering. Here, we investigate the structural organization of water-methane systems confined…