Materials Science
Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismatch. We develop a thermodynamic framework that incorporates…
Laser annealing offers a promising route to back end of the line fabrication of ferroelectric thin film transistors based on hafnium-zirconium oxide (HZO). Due to the wide band gap of this material, previous reports have studied the…
The mechanisms underlying magnon damping are of fundamental and technological interest in low-damping materials. We find low-damping ferrimagnetic insulator Li$_{0.5}$Al$_{1.0}$Fe$_{1.5}$O$_4$ (LAFO) thin films to be a promising model…
The Berry connection is a gauge-dependent quantity frequently used to describe the optical response of solids. Its evaluation requires a k-derivative with respect to the cell periodic-part of the Bloch-functions and is commonly calculated…
In solid-state batteries, ceramic solid electrolytes are penetrated by dendrites when plating above a critical current density $J_\mathrm{crit}$. A dendrite will propagate by metal deposition at a pre-existing dendrite tip if the mechanical…
We propose metal-organic frameworks (MOFs) as tunable platforms for nonlinear Hall responses. A universal analytical downfolding scheme maps $C_3$-symmetric frameworks onto star- and honeycomb-lattice models, reproducing first-principles…
We present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference database of first-principles calculations without using…
We study samples and a dipolar model of magnetic rods arranged on twisted polygonal clusters in terms of the twist angle. We find that the relative twist between polygons induces noncollinear chiral phases, ranging from flux vortex closure…
As silicon transistors scale toward future technology nodes, three-dimensional architectures -- including gate-all-around (GAA) nanoribbon and complementary field-effect transistors (CFETs) -- require channel widths in the tens of…
Nanosized hafnia-zirconia HfxZr1-xO2 in the form of thin films, multilayers and heterostructures are indispensable silicon-compatible ferroelectric materials for advanced electronic memories and logic devices. The distinctive feature of…
Plastic deformation and fracture of FCC metals involve the formation of stable or unstable stacking faults (SFs) on (111) plane. Examples include dislocation cross-slip and dislocation nucleation at interfaces and near crack tips. The…
Ammonium ferric hexacyanoferrate is a veterinary-medical milestone and antidote against radiocesium, well-known as Giese-salt after the Chernobyl disaster fed to domestic and wild animals, which shows even a rich interplay of properties in…
Understanding and controlling spin dynamics in two-dimensional (2D) van der Waals (vdW) ferromagnets is essential for their application in magnonics and hybrid quantum platforms. Here, we investigate the spin dynamics of the vdW ferromagnet…
Efficient charge-carrier injection from air-stable electrodes into organic semiconductors (OSCs) is essential for fabricating solution-processed organic optoelectronic devices under ambient conditions. Today, this is typically achieved by…
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X6 family. Our screening confirms the stability of many…
The paper presents results of investigation of a natural Ib-IaA diamond containing Y-defects from Yubileinaya kimberlite pipe, Yakutia. Analysis of spatial distribution of nitrogen-related A and C centers and intensity of Infra-red…
Acetic acid, an important industrial chemical, is a key target product for CO2 reduction due to its dual role in carbon utilization and chemical feedstock supply. Although photocatalytic CO2 reduction (PCCR) can generate acetic acid…
The long-sought dice lattice flat band has recently been discovered for the first time in two-dimensional layered electride yttrium monochloride (YCl) [Nature Communications 17, 2213 (2026)]. While essential flat band features of YCl were…
We present a phase-resolved investigation of Ni-based oxides and hydroxides relevant to the oxygen evolution reaction (OER), combining ground-state DFT+U calculations with operando and in situ Raman spectroscopy, supported by…
Continuum grid-like frames composed of rigidly jointed beams are classic subjects in the field of structural mechanics, whose topological dynamical properties have only recently been revealed. For two-dimensional frames, higher-order…