Materials Science
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
Polar skyrmions in ferroelectric superlattices are nanoscale topological polarization textures typically regarded as weakly coupled objects confined to individual layers, with a role secondary to that of the underlying symmetry-breaking…
Thin ferroelectric BaTiO$_3$ films often exhibit continuous transitions instead of the first-order behavior of bulk crystals, a discrepancy usually attributed to epitaxial strain or dimensionality. Using quasi-adiabatic nanocalorimetry on…
Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are efficient at finding materials with desired properties, via…
Atomic Layer Deposition (ALD) process development is often hindered by time-consuming and precursor-intensive tuning cycles required to identify saturation conditions. We introduce a physics-informed Bayesian active learning (BAL) framework…
We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu…
The magnetic nature of the altermagnet candidate RuO$_2$ remains under debate. It has been recently shown from quantum oscillations and angle-resolved photoemission spectroscopy (ARPES) that the high-quality RuO$_2$ bulk single crystal is a…
Herein, we conduct a comprehensive investigation of Hexa-graphyne (HXGY), a planar carbon allotrope formed by distorted hexagonal and rectangular rings incorporating sp and sp$^2$-hybridized carbon atoms. First-principles calculations…
We present a systematic study of bound relations between different electronic properties of magnetic crystals: electron density, effective mass, orbital magnetization, localization length, Chern invariant, and electric susceptibility. All…
Large Language Models (LLMs) are general-purpose tools with wide-ranging applications, including in materials science. In this work, we introduce aLLoyM, a fine-tuned LLM specifically trained on alloy compositions, temperatures, and their…
Quasiparticle condensates are among the most spectacular solid-state manifestations of quantum physics. Coupling macroscopic real-space wave functions to additional degrees of freedom, such as the electron spin, would add valuable control…
In solid acid solid electrolytes CsH$_2$PO$_4$ and CsHSO$_4$, mechanisms of fast proton conduction have long been debated and attributed to either local proton hopping or polyanion rotation. However, the precise role of polyanion rotation…
MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these materials under varying temperature and pressure conditions are rare…
This research aims to identify an alternative solution for the Nd$_2$Fe$_{14}$B magnet in light of the scarcity of rare earth (RE) resources. The investigation uses density functional theory (DFT) calculations to assess the effect of…
NIMS-OS (NIMS Orchestration System) is a Python library created to realize a closed loop of robotic experiments and artificial intelligence (AI) without human intervention for automated materials exploration. It uses various combinations of…
The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global optimization techniques. Basin-hopping…
Electron backscatter diffraction is a powerful tool for mapping crystallographic microstructures. However, the primary crux to improving orientation accuracy and applying the technique to challenging materials lies in the correct…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
This study investigates the lithium conversion behavior of a hydrogen storage material based on vanadium oxide added magnesium hydride. To understand the chemical interaction between vanadium oxide and magnesium hydride, detailed X ray…
Electrical control of spin and magnetic sublattice degrees of freedom is essential for multifunctional and low-power spintronic devices. Bipolar altermagnetic semiconductors (BAMSs)-characterized by opposite spin polarizations at the…