Materials Science
Several candidate reference phases have been proposed to discuss phase transitions and ferroelectricity in hafnia in recent years. Although these proposals comply with crystallographic requirements, a physically compelling rationale…
The real-world implementation of materials prediction algorithms remains limited by persistent characterization bottlenecks in materials discovery, where photon-based probe techniques (e.g., XRD or Raman) impose long acquisition times and…
Universal machine-learning interatomic potentials (uMLIPs) enable reactive molecular simulations with near-DFT accuracy, yet applying them efficiently to large, realistic condensed-phase systems remains computationally demanding. Here we…
Active learning (AL) has emerged as a powerful paradigm for accelerating materials discovery by iteratively steering experiments toward promising candidates, reducing the number of costly synthesis-and-characterization cycles needed to…
Chromium sulfur bromide (CrSBr) is a magnetic van der Waals semiconductor with a direct bandgap and pronounced anisotropy in its electronic, optical, spin and lattice degrees of freedom. Here, we employ spectroscopic imaging ellipsometry…
The high-temperature heat capacity of uranium mononitride (UN) remains uncertain due to conflicting measurements and models above ~1700 K. To assess whether intrinsic defect formation contributes to the observed superlinear behavior of…
We review recent advances in Klein and anti-Klein tunneling in one- and two-dimensional materials. Using a general tight-binding framework applied to multiple periodic systems, we establish the criteria for the emergence of Klein tunneling…
Gallium nanoparticles (Ga-NPs) exhibit promising plasmonic properties spanning ultraviolet to infrared spectral regions, making them suitable for diverse nanophotonic applications. However, the synthesis of uniform and ordered Ga-NP arrays…
Twisted bilayers of transition metal dichalcogenides (TMDC) form moir\'e superlattices resulting in moir\'e minibands in momentum space and hosting localized excitons in real space. While moir\'e superlattices provide access to Mott-Hubbard…
Second-order nonlinear optical materials enable frequency doubling of light (second-harmonic generation, SHG), which is essential for optoelectronic applications ranging from materials characterization to quantum technologies. However,…
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…
Antiferromagnetic materials with spin splitting have attracted considerable attention for their symmetry-enabled anisotropic spin textures that sustain a zero net magnetization, thereby facilitating efficient spin-current generation. In…
Topological effects arising from the Berry curvature lead to intriguing transport signatures in quantum materials. Two such phenomena are the chiral anomaly and nonlinear Hall effect (NLHE). A unified description of these transport regimes…
With its atomically thin structure and intrinsic ferroelectric properties, heterodeformed bilayer hexagonal boron nitride (hBN) has gained prominence in next-generation non-volatile memory applications. However, studies to date have focused…
Excitonic polarons are quasiparticles formed by a Coulomb-bound electron-hole pair with strong coupling to lattice vibrations. Despite high fundamental interest in excitonic polarons, the experimental investigation of these particles…
Sodium-ion batteries require anodes that combine high capacity, low operating voltage, fast Na-ion transport, and mechanical stability, which conventional anodes struggle to deliver. Here, we use the SpookyNet machine-learning force field…
Manganese(II) mobilised by mining activity poses a persistent water-quality challenge, yet the mechanisms by which low-cost sorbents, such as biochar, sequester Mn(II) remain poorly resolved. This study identifies the specific chemical…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…
Interlayer coupling plays a critical role in van der Waals materials by governing lattice stability and emergent quantum phases, yet its impact on few-layer hexagonal CoTe$_2$ remains unclear. Here, using first-principles calculations, we…
Out-of-plane and in-plane electric polarization, which rarely coexist in a two-dimensional (2D) ferroelectric material, offer different advantages in ferroelectricity-based devices. Here, we report the coexistence of in-plane and…