材料科学
Universal machine learned interatomic potentials (uMLIPs) embody a growing area of interest due to their transferability across the periodic table, displaying an error of about 0.6 kcal/mol against the Matbench Discovery test set. However,…
Ferroelectric materials embedded with dielectric inclusions offer a unique platform for exploring novel topological polar textures. Using first-principles-based atomistic simulations, we investigate the polarization behavior of a BaTiO$_3$…
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC$_{60}$), recently synthesized, has emerged as a stable carbon-based material with distinct structural and electronic features. In this work, we employed density…
Dielectric inserts are widely used to expand the memory window (MW) in ferroelectric FETs (FeFETs) for vertical NAND applications, with prior efforts focused primarily on material selection and stack positioning. Here, we demonstrate that…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
Anisotropic strain engineering in epitaxial oxide films provides new opportunities to control the antiferromagnetic and structural properties crucial for advancements of antiferromagnetic spintronics. Here we report on a…
Two-dimensional materials have attracted growing interest due to their unique electronic properties and potential applications in spintronics. Interfacing strongly spin-orbit-coupled chalcogenides with functional oxides such as perovskites…
Two-dimensional (2D) layered magnetic materials (LMMs) are a newly emerging class of van der Waals materials, opening new opportunities to study magneto-excitonic coupling. The air-stable, structurally and optically anisotropic A-type…
Quantum geometry appears as a key factor in understanding the optical properties of quantum materials, with the anticipation on diverging or quantized responses near the Dirac and Weyl points. Here we investigate linear and nonlinear…
Monolayers (MLs) of semiconducting transition metal dichalcogenides (\mbox{S-TMDs}) emit light very efficiently and display rich spin-valley physics, with gyromagnetic ($g$-) factors of about -4. Here, we investigate how these properties…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
Magnetic solitons such as skyrmions and bimerons show great promise for both fundamental research and spintronic applications. Stabilizing and controlling topological spin textures in atomically thin van der Waals (vdW) materials has gained…
Within the framework of independent particle approximation, the optical activity tensor of solids is formulated as from different contributions: the magnetic dipole, electric quadrupole, and band dispersion terms. The first two terms have…
Focused ion beam (FIB) microscopy suffers from source shot noise - random variation in the number of incident ions in any fixed dwell time - along with random variation in the number of detected secondary electrons per incident ion. This…
Direct laser writing of ferromagnetic microstructures is of great interest for sensing and data storage in compact three-dimensional architectures. However, reliable direct laser writing of metallic and even more so ferromagnetic materials…
The realization of spin based devices is one of the most aspiring goals of spintronics research. Single molecule magnets are an important class of nanoscale magnetic systems with potential to realize different spintronic devices where each…
This paper focuses on the spectroscopic properties of Cr4+:YAG transparent ceramic. Absorption, excitation, and emission spectra were measured over a temperature range from 5K to 300K. Low-temperature absorption spectra reveal sharp and…
In the present work we provide an analysis of the accuracy of the calculation of Cr4+ concentration in Cr4+:YAG using absorption spectroscopy. We propose a new approach based on the convenient optical spectroscopy to estimate the Cr4+…
Understanding the interaction of charge carriers with lattice vibrations in the quasi-equilibrium regime is crucial for semiconductor functionality. However, the structural signatures of these interactions are often too subtle for…
Bridging generative foundation models with non-equilibrium thin-film synthesis remains a central challenge, limiting the practical impact of AI-driven materials discovery on semiconductor dielectrics. Here, we introduce IDEAL (Inverse…