材料科学
Hydrogen is a promising energy carrier, yet its practical deployment is limited by the lack of storage materials that simultaneously achieve high storage capacity ($w$) and practical equilibrium pressure at room temperature ($P_{\rm…
The surface of ultra-thin materials plays a crucial role in determining the properties. This is particularly important in two-dimensional (2D) materials where the surface-bulk distinction is no longer present. While mechanical cleaning of…
We report the experimental control of Floquet magnons in a magnetic vortex. Using microwave spectroscopy of vortex state magnetic tunnel junctions (MTJs), we find that self-induced Floquet sidebands form frequency combs whose existence…
Sustainable solid-state refrigerants based on barocaloric materials are often limited by thermal hysteresis associated with supercooling effects. Here, we present imaging methods to investigate and compare thermal behaviour and transition…
During plastic deformation, metals change shape while continuously becoming stronger. The microscopic origin of these processes lies in the proliferation and movement of line defects, dislocations, and the subsequent self-organisation and…
Reactive multilayer thin films, a class of energetic materials, are increasingly recognized for their potential in joining applications, utilizing the chemical energy released as heat during exothermic reactions. These materials hold also…
Tetragonal InSeI is an interesting low-dimensional metal chalcohalide due to its composition and anisotropic crystal structure composed of helical chains, which give rise to optoelectronic properties with potential application in…
Using density functional theory, we study the influence of hydrostatic pressure on the crystal structure of lanthanide monoxides, focusing on the monoxides formed by the fifteen elements of the lanthanide series, from La to Lu. Calculations…
Silicate frameworks exhibit diverse structural responses under extreme conditions, which are strongly influenced by hydration. Here, we present a comparative high-pressure synchrotron X-ray diffraction study of Na2ZrSi2O7 and its hydrated…
The discovery and control of intergrowth structures represent an important avenue for the targeted synthesis of new, more complex structure types. When including magnetic framework metal atoms, this enhanced complexity can transfer to rich…
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…