材料科学
Axial phonons, carrying angular momentum through rotational lattice vibrations, offer a promising platform for exploring phonon-magnetic coupling effects. However, how the interplay of lattice and magnetism determine the phonon angular…
A series of thin films Fe$_{4-x}$Ge$_x$N (x=0-1) was fabricated onto MgO substrates by magnetron sputtering with the aim of studying the possible enhancement of the anomalous Nernst effect (ANE), envisaged based on Density Functional Theory…
KTaO$_3$ (KTO) is an incipient ferroelectric, characterized by a softening of the lowest transverse optical (TO) mode with decreasing temperature. Cooper pairing in the recently discovered KTO-based heterostructures has been proposed to be…
V$_{1-x}$Al$_x$ is a representative example of highly resistive metallic alloys exhibiting a crossover to a negative temperature coefficient of resistivity (TCR), known as the Mooij correlation. Despite numerous proposals to explain this…
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…
Circularly polarized phonons, characterized by nonzero angular momenta and magnetic moments, have attracted extensive attention. However, a long-standing critical issue in this field is the lack of an approach to accurately calculate phonon…
Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb$_{3}$ skutterudite and their effect on its electronic structure using Hubbard-corrected density-functional…
Thermal shock resistance is one of the performance-defining properties for applications where extreme temperature gradients are required. The thermal shock resistance of a material can be described by means of the thermal shock parameter…
Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an…
Transition metal di-iodides such as FeI2, NiI2 and CoI2 are an emerging class of 2D magnets exhibiting rich and diverse magnetic behaviour, but their study at the monolayer limit has been severely hindered by fabrication challenges due to…
In crystal plasticity finite element (CPFE) simulations, accurately quantifying geometrically necessary dislocations (GNDs) is critical for capturing strain gradients in polycrystals. We compare different methods for quantifying GNDs, all…
The formation of heterogeneous lanthanide-ion clusters in CaF$_2$ was investigated experimentally and computationally. CaF$_2$ nanoparticles co-doped with 20~mol\% Yb$^{3+}$ and 2~mol\% Ln$^{3+}$ (Ln$^{3+}$ = Ce$^{3+}$, Pr$^{3+}$,…
The impact of twin boundaries (TBs) on the microstructure evolution and plastic deformation mechanisms of face-centered cubic (FCC) metals has been extensively studied since the discovery that nanotwinned materials exhibit a favorable…
Halide perovskite semiconductors are a promising material for high-efficiency solar cells. Their optical properties can vary within and between crystallographic grains. We present spatially-resolved cathodoluminescence (CL) spectroscopy at…
n-Ga2O3/p-GaN heterojunction based photodetector devices are fabricated on Si-doped (-201) \beta-Ga2O3 epitaxial layers grown by pulsed laser deposition (PLD) technique on p-type c-GaN/sapphire templates. These devices demonstrate the…
Nanoscale metallic inclusions (NMIs) are commonly observed within oxide scales formed during high-temperature oxidation, revealing the existence of chemical and electronic heterogeneity beyond conventional corrosion theories that assume…
Understanding how nanoscale heterogeneities influence charge transport and mass transfer in oxides is critical for developing advanced materials for energy and electronic uses. In high-temperature applications, the formation of thermal…
The insulator-metal transition, accompanying the structural phase transition from 2H to 1T$^\prime$ structure, has been reported in two-dimensional W-S-Te and W-Se-Te systems. It is also reported that Te atoms tend to occupy a specific site…
Topologically protected magnetic textures are a promising route to low-energy control of magnetism, but they are most often studied away from ambient conditions, typically at low temperatures and high magnetic fields. Here we use in-situ…
Altermagnets, a class of collinear magnets defined by their spin-split electronic bands, are a focus of intense research, where a key challenge is to experimentally verify this unique band structure as a bulk property. Here, we report a…