Materials Science
The graphite-to-diamond transition exhibits striking variability under high-pressure, high-temperature (HPHT) conditions, producing diamond, graphitic phases, or metastable, mixed diamond-graphite nanocomposites despite similar synthesis…
We investigate the role of the CaCl2-type (Pnnm) phase in the high-pressure transformation of rutile TiO2, whose experimental signature has remained elusive. While analogies with other rutile-type oxides suggest such an intermediate, TiO2…
Integrating epitaxial thin films of ferroelectric PbTiO3 and paraelectric SrTiO3 into artificially layered periodic superlattices provides a unique platform for tuning strain, depolarization, and interfacial/surface energies, thereby…
We use whispering-gallery-mode analysis to characterise the microwave dielectric properties of single-crystal TeO$_2$ at cryogenic temperatures and compare its loss performance with other low-loss dielectric materials. Finite-element…
Ternary and quaternary amorphous oxide semiconductors have many properties that make them promising candidates for use in electronic applications like display, memory, and back end of line logic. However, finding the right material for a…
All glasses, including organic semiconductor glasses, are non-equilibrium materials whose properties will change with time. This physical aging process is poorly understood for organic semiconductors, hindering the rational design of highly…
2D van der Waals (vdW) magnets provide new opportunities for spin-orbit torque magnetoresistive random-access memory (SOT-MRAM) due to their unique properties. Electrically manipulating the magnetization of vdW magnets is key to realizing…
Amorphous indium oxide (a-In$_2$O$_3$) is a high-electron-mobility semiconductor of central importance in thin-film transistors and a promising photoanode for solar-driven water oxidation. Despite sustained experimental and computational…
Accurate evaluation of Gibbs free energies is essential for constructing pressure-temperature phase diagrams. Conventional methods based on the quasi-harmonic approximation (QHA) require phonon spectra at many volume points and are…
We investigate the space-time evolution of the magnetization induced in a 2D ferromagnetic island by a short pulse of a rotating electric field. The field generates elastic twists that act on the magnetization via the Barnett effect:…
Light carries angular momentum, but the microscopic pathways that transform it into magnetization remain elusive. Here we establish that crystal-field excitations, historically viewed primarily as equilibrium spectroscopic fingerprints of…
In recent years, crystal generation models have enabled the design of massive numbers of candidate materials. However, the lack of dynamical stability among generated structures has become a major bottleneck preventing their translation…
In monolayer transition metal dichalcogenides, exciton valley relaxation is typically attributed to the Dyakonov-Perel (DP) mechanism, where frequent intravalley scattering with phonons or defects suppresses the intervalley exchange-induced…
Quantum geometry is now experimentally accessible in crystalline solids, with black phosphorus providing a key platform through polarization-resolved angle-resolved photoemission spectroscopy. We develop a first-principles framework that…
The development of organic ferroelectric materials through scalable and simplified fabrication routes remains a major challenge for next-generation energy-harvesting technologies. Here, polycrystalline croconic acid (CA) thin films are…
Magnetic van der Waals semiconductors such as CrSBr host an intricate exciton landscape whose physical interpretation has converged only recently. A many-body Feynman diagrammatic approach based on quasiparticle self-consistent GW with…
Foundation machine-learning interatomic potentials (MLIPs) are rapidly replacing density-functional theory (DFT) for modeling structure and nuclear dynamics, making their fidelity in strongly correlated systems an urgent question. We test…
Bismuth vanadate (BiVO$_4$) is a prototypical oxide photocatalyst that occurs in both tetragonal and monoclinic scheelite phases with markedly different photocatalytic and photoelectrochemical activities. Accurately identifying the…
Electrical contacts often limit the performance of atomically thin semiconductor devices. The Schottky barrier height (SBH) is conventionally treated as a local interface property, yet reported values for the same metal/2D-semiconductor…
Calcium-ion batteries (CBs) represent an alternative to lithium-ion technology but their advancement is limited by the lack of high-performance intercalation cathodes. Identified via computational screening, post-spinel CaV$_2$O$_4$ has…