材料科学
Chirality induced by rolling a two-dimensional material into a spiral geometry reshapes its electronic band structure. In this work, we theoretically investigate the topological properties of carbon nanoscrolls under an axial magnetic…
We report the results and unique instrument configuration of a novel experiment in which we successfully transitioned a DPPH sample from its natural paramagnetic state and essentially a non-magnetic material to a ferromagnetic state at room…
Magnetic topology is central to modern quantum magnet, where spin chirality governs exotic spin winding, real-space Berry phase, and topological Hall effect. A key unresolved challenge is how to electrically switch topological spin…
Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of materials under applied bias. However, applying user-defined…
Hexagonal boron nitride (hBN) supports a wide range of two-dimensional (2D) technologies, yet assessing its crystalline quality over large areas remains a fundamental challenge. Both antiparallel domains, an intrinsic outcome of epitaxy on…
In typical rare-earth lanthanide compounds, the localized 4\textit{f}-electrons have a weak effect on the electrical conduction, limiting their influence on the Berry curvature and, hence, the intrinsic anomalous Hall effect. A…
The stability of hydrogenated monolayer graphene was investigated via X-ray photoemission spectroscopy (XPS) for two different environmental conditions: ultra-high vacuum (UHV) and ambient pressure. The study is carried out by measuring the…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
We propose an analytical thermodynamic model for describing defect phase transformations, which we term the statistical phase evaluation approach (SPEA). The SPEA model assumes a Boltzmann distribution of finite size phase fractions and…
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time scales, one requires a physically justified interatomic…
Aqueous metal corrosion is a major economic concern in modern society. A phenomenon that has puzzled generations of scientists in this field is the so-called anomalous hydrogen evolution: the violent dissolution of magnesium under…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
We report the experimental observation of magneto-chiral anisotropy in the longitudinal and transverse ultrasound propagation in $\alpha$-quartz. To perform such measurement, we have built an ultrasound spectrometer with unprecedented…
Hydrogen is widely regarded as a cornerstone of future low-carbon energy technologies, yet the lack of safe, efficient, and reversible solid-state storage materials remains a major barrier to its large-scale deployment. Although porous…
High-entropy alloy nanoparticles synthesized via laser ablation in liquid are promising for catalysis due to their ability to form simple solid solutions despite chemical complexity. In this study, noble metal HEA NPs (CuPdAgPtAu) are…
Valence electron count (VEC) 18 half-Heusler (hH) alloys are considered promising for high-temperature thermoelectric applications due to their high Seebeck coefficient, mechanical stability, and robustness. However, their relatively large…
Magnetic refrigeration can provide an environmentally friendly technology to reduce significantly the energy consumption of cooling devices. To retain the sustainability of the device, all parts must be made from abundant materials,…
Superionic phase transitions have attracted extensive interest for decades due to their promising applications and rich underlying physics. In particular, complicated many-body effects and nonadiabatic dynamics are believed to play…
Two-dimensional (2D) materials have revolutionized all areas of development of high-performance electronic devices. In particular, the unique electronic and optical properties of II--VI semiconductor nanoplatelets have been found to be very…
Altermagnetism, the third class of collinear magnetic order, uniquely combines a zero net magnetization with spin polarized bands in reciprocal space, opening new avenues for two dimensional valleytronics and spintronics. Here, using first…