材料科学
This paper presents a method for background removal in experimental data processing using the Dual-Tree Complex Wavelet Transform (DTCWT). The technique is based on discrete wavelet theory (DWT) and addresses limitations of commonly used…
Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of…
The interlayer quasi-chemical-bonding (QCB) interactions of two-dimensional (2D) layered materials promote the research field of interlayer-engineering and cause interlayer charge density redistributions (ICDRs). The ICDRs have been…
This study presents investigations of Yb-doped $\beta$-Ga$_2$O$_3$, an ultrawide bandgap semiconductor with potential use in future power and optoelectronic devices operating in high-radiation environments. The research has focused on the…
The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) - one of the main intrinsic properties of…
Proton ordering in water ice is a paradigmatic order-disorder transition in a locally constrained system. The ice rules require exactly two hydrogens close to each oxygen, restricting the disorder to an exponentially large yet strongly…
Controlling crystallographic orientation in quasi-van der Waals (vdW) epitaxy remains a fundamental challenge, especially for material systems located near the boundary between weakly and strongly coupled growth regimes. In such marginal…
We study the influence of spin--orbit coupling (SOC) on orbital magnetism in $\mathrm{Pb}_{1-x}\mathrm{Sn}_x\mathrm{Te}$, a narrow-gap semiconductor. Using the $\pi$-matrix method, we calculate material-specific Landau levels and evaluate…
Recent developments in the multipole reformulation of X-ray absorption spectroscopy (XAS) have provided a unified framework to describe magnetic and orbital responses in terms of ferroic multipole order parameters. X-ray magnetic circular…
Torons are three-dimensional double-twist solitons in chiral nematic liquid crystals that form localised director configurations protected by topology and bounded by closed defect loops. They behave as particle-like entities while retaining…
Grain growth is a key process in the thermomechanical treatment of metals. Recently, the presence of local residual stresses within fully recrystallized grains has attracted increasing interest in connection with shear-coupled grain…
Contrary to conventional wisdom, intermediate photoluminescence energies can be stabilized in mixed-halide lead perovskites during photosegregation. These intermediate energies reside between those of the parent, mixed-halide alloy and…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…
Compositionally complex solid solution electrocatalysts span vast composition spaces, and even one materials system can contain more candidate compositions than can be measured exhaustively. Here we evaluate a label-free screening strategy…
We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establishes structural stability with a minimum…
Precise and accurate determination of crystallographic orientation is crucial for engineering van der Waals heterostructures, where the twist angle between layers controls emergent electronic and optical properties. While Electron…
Validating material performance in electrical devices is crucial to product development. For Gallium Nitride (GaN) devices, evaluating material factors such as defects, dopant concentration, and overall production quality is essential to…
Resolving the atomic-scale structure of defective high-entropy alloys (HEAs) containing interstitial species remains a major computational challenge due to the vast configurational space and the limitations of existing methods. Here we…
Orbital Hall conductivity (OHC) is a central ingredient of orbitronics, yet how to control it microscopically remains largely unexplored. Here we identify a general mechanism in which tilted Weyl crossings formed by orbitally distinct bands…
The discovery of novel carbon allotropes with tailored thermal and mechanical properties is critical for advanced thermal management. However, exploring the vast configurational space of carbon using \textit{ab initio} calculations remains…