Materials Science
We investigate the origin of negative threshold voltage shifts in back-gated amorphous IGZO TFTs under positive bias and high temperature stress. Combined DC and 1/f noise measurements reveal that the stress does not generate new dielectric…
The solid state reaction method is employed to synthesize Sn1-xInxTe samples. Power Factors of synthesized samples are estimated from resistivity and thermopower data. Modifications in structural parameters, resistivity and thermopower…
Interatomic potentials which accurately describe long-range electrostatics require atom-centred charges. One such method to determine these atom-centred charges from density functional theory (DFT) calculations is the density-derived atomic…
We introduce a lightweight universal machine-learning interatomic potential (uMLIP), SevenNet-Nano, based on the graph neural network architecture SevenNet and enabled by a knowledge-distillation framework. The model inherits the broad…
RuO2, widely proposed as a prototypical altermagnet, remains intensely debated with regard to its magnetic nature. Here, we demonstrate that RuO2 is non-magnetic in the bulk, but possesses a spontaneous surface ferrimagnetic order. Using…
This study investigates the boundary migration mechanisms near the sample surface of recrystallizing grains in high-purity Al subjected to cryogenic rolling. Local strain and stress tensors were characterized during \textit{in situ}…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
The realization of multiferroic altermagnets featuring giant intrinsic spin splitting, hold great promise for next-generation spintronics. In this work, based on the recently proposed concept of spin-antiferroelectric (spin-AFE), we…
Understanding and engineering interfacial electrostatics in hybrid two-dimensional (2D) and biomolecular material systems is essential for advancing high-performance triboelectric nanogenerators (TENGs). In this work, we systematically…
This work investigates how grain boundaries (GBs) modify magnetic exchange interactions in bcc iron, with particular focus on the effect of phosphorus segregation. Using density-functional theory combined with the…
Selenium, the world's oldest photovoltaic material, has experienced a renaissance in research over the past decade, with certified solar cell efficiencies climbing from the historical record of 5% to breaking the 10% barrier. Its wide…
Solid-state high-harmonic spectroscopy allows the study of strongly driven ultrafast electron dynamics. Microscopically, high harmonics are generated by strong-laser-field acceleration of electron-hole pairs through the lattice. At finite…
Recent years have witnessed growing interest in chiral phonons, lattice vibrations carrying angular momentum and exhibiting handedness, as revealed by helicity-dependent optical phenomena. Despite this progress, a quantitative…
In chemically reactive environments, the mechanical integrity of geomaterials is fundamentally compromised by solid matrix dissolution. In this study, we propose a fully coupled chemo-mechanical phase-field framework to capture the dynamic…
Magnetic point-group analysis classifies altermagnets but returns only a binary symmetry verdict, leaving spin-splitting energy (SSE) inaccessible without spin-polarized density functional theory (DFT). This binary ceiling is not…
Band gap engineering of oxide semiconductors through doping is critical for photocatalysis and optoelectronics, yet the combinatorial space of dopant elements, substitution sites, and co-doping combinations far exceeds typical density…
SnTe is a potential thermoelectric material in the mid temperature range. Detailed techniques to enhance the figure of merit by increasing the Power Factor, and reducing thermal conductivity, of SnTe-based TE materials are discussed. The…
Magnetism in transition-metal systems emerges from exchange interactions that depend sensitively on carrier density. Yet leveraging this sensitivity to deliberately engineer exchange frustration and associated topological spin textures…
Vapor liquid solid (VLS) growth is one of the most widely used routes for nanowire synthesis. For conventional semiconductor nanowires, here we refer to group IV and III-V systems, decades of work have established VLS growth across diverse…
This study presents a first-principles study at the level of hybrid-level density functional theory of the sodium intercalation process in a layered potassium birnessite (a layered manganese dioxide, {\delta}-MnO2). Understanding the…