Materials Science
In ferroelastic materials, spontaneous symmetry breaking leads to the formation of twin domains. Although the bulk crystal typically remains centrosymmetric, inversion symmetry can be locally broken at the domain walls, potentially changing…
Disordered rock-salt with Li-excess (DRX) cathode phases within the Li-Mn-Ti-O (LMTO) composition space have recently been extensively studied, as they promise to deliver exceptional energy density at low cost in Li-ion batteries. The…
NiO/ZnO-based thin films, including single-layer and heterostructure configurations, were synthesized to investigate the influence of stacking order on their electrochemical performance for supercapacitor applications. To improve the…
This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…
Ti/Cu multilayers with periods ranging from 4 to 52.5 nm were synthesized by magnetron sputtering to examine how the period thickness affects morphology, crystallization, texture development, and preservation of periodicity. The structural…
We present a precise and general method to map the activity of electrocatalysts across multiple sites. Starting from a mean-field statistical mechanics model, we introduce an effective adsorption free energy descriptor that explicitly…
The effective mass approximation is widely used across models of carrier transport, optical response, and excitons in semiconductors and insulators, but its validity hinges on the assumption that the band dispersion $E_n(\mathbf{k})$ at the…
Following the Fukushima Daiichi disaster, an increasing number of studies concentrate on the development of Accident Tolerant Fuel (ATF) cladding materials for nuclear fuel, aiming to prevent the oxidation of zirconium during incidents such…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
In this report, a unified description of the loss of saturation magnetization in the presence of a distribution of finite-size effects is provided for weakly disordered spin-1/2 ferromagnets. This description allows us to derive a unified…
Cation-based Ag/Cu filaments formed in an insulating $\alpha$-Si matrix are widely used as memristors in crossbar arrays for efficient in-memory computing. However, the stochastic nature of filament formation and rupture gives rise to…
A systematic investigation of the structural, electronic, and spin-orbital transport properties of the AgI (110) surface is presented using first-principles calculations combined with analytical modelling. The non-centrosymmetric and…
Macroscopic assemblies of one- and two-dimensional materials promise to translate nanoscale electronic properties into device-scale performance, yet the microscopic principles governing charge transport in such networks remain unresolved.…
We introduce a composition-weighted symbolic regression framework for interpretable prediction of materials properties directly from chemical composition. The method jointly learns analytical functional forms and task-dependent elemental…
Magnetic topological insulators provide a unique platform to explore the interplay between magnetism and topology. MnBi$_2$Te$_4$, known for its A-type antiferromagnetic (AFM) ground state, undergoes a striking transformation when single…
Cobalt ferrite (CoFe$_2$O$_4$) is a prototypical ferrimagnetic spinel oxide whose exceptional magnetic anisotropy, magnetoelastic coupling, and thermal stability underpin applications in spintronics, magnetic hyperthermia, energy…
High-throughput characterization of architected materials across a wide range of length scales enables rapid screening of topologies for engineering applications. Scaled-down specimens manufactured and evaluated in laboratory environments…
Mid-infrared photo-induced force microscopy (IR-PiFM/PiF-IR) enables high-resolution chemical imaging of surfaces with lateral resolution less than 5 nm. Here are some answers to questions about the physical background, practical handling…
We present a first principles study of the ferrochiral phase transition in chiral BaTiOCu$_4$(PO$_4$)$_4$, which has been shown using X-ray diffraction to proceed via the antiferroaxial rotation of antipolar structural units. We analyze the…
Recent work has demonstrated microscale compressive plasticity in pulse laser deposited (PLD) amorphous alumina (a-Al2O3). This work explores microscale bending plasticity and fracture behavior of a-Al2O3 films deposited using three…