材料科学
Gray tin ({\alpha}-Sn) layers with 30 nm thickness were grown on InSb (001) substrates using molecular beam epitaxy. The surface preparation of the substrates was adjusted to achieve either n-type or p-type doping in the {\alpha}-Sn layer.…
Ferroelectric memristive devices based on hafnia are promising systems for neuromorphic electronics, yet the interplay between polarization-modulated resistive changes and defect-mediated transport often leads to complex and debated…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
We present an exascale workflow for materials discovery using atomistic graph foundation models built on HydraGNN. We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task…
The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is…
Silicon nitride has emerged as a promising photonic platform for integrated single-photon sources, yet the microscopic origin of the recently observed bright quantum emissions remains unclear. Using hybrid density functional theory, we show…
This study presents a nondestructive, high-resolution method for three-dimensional imaging of threading dislocations in beta-$Ga_{2}O_{3}$ (010) using phase-contrast microscopy (PCM). A one-to-one correspondence between dislocation…
Within density-functional theory, Moreau-Yosida regularization enables both a reformulation of the theory and a mathematically well-defined definition of the Kohn-Sham approach. It is further employed in density-potential inversion schemes…
The interplay between topological materials and local symmetry breaking gives rise to diverse topological quantum phenomena. A notable example is the parity anomalous semimetal (PAS), which hosts a single unpaired gapless Dirac cone with a…
The structural, vibrational, and optical properties of Rb$_2$TeBr$_6$ have been investigated under high pressure using synchrotron X-ray diffraction, Raman spectroscopy, photoluminescence (PL), and optical absorption measurements. At…
Dislocations in a thick ammonothermal GaN substrate were investigated using synchrotron-radiation X-ray topography (SR-XRT) under six-beam diffraction conditions. The high brilliance of the synchrotron source enabled the observation of the…
Scalable and cost-effective methods for processing transparent electrodes at the microscale are transversal for advancing in electrochemistry, optoelectronics, microfluidics, and energy harvesting. In these fields, the precise fabrication…
We report an interfacial chemical stability-driven reduction of low-temperature damping losses in tensile-strained, ultrathin Y3Fe5O12 (YIG) films grown by pulsed laser deposition, exhibiting ultralow damping constants and tunable magnetic…
Iron hydride with a double hexagonal close-packed structure (dhcp-FeH$_{x}$) undergoes a ferromagnetic-paramagnetic transition without changing its crystal structure. Despite its relevance to metal-hydrogen interactions and magnetically…
By applying our methodology, we propose a defect in 4H-SiC which combines a Si vacancy and a C atom substituted with S (VSiSC) to have a spin-triplet ground state with the spin qubit functionality. Our calculations confirm that all…
In this study, we present a comprehensive analysis of the Raman active phonon modes in orthorhombic LaInO$_3$ based on a combination of polarization-angle resolved Raman spectroscopy and density functional theory calculations. By using…
A limited remanent polarization (Pr) in HfO2-based FeRAM remains a key obstacle to density scaling and reliability, while material and process optimizations offer only incremental improvements. This limitation fundamentally originates from…
Since its discovery, ferroelectric hafnia has been extensively studied due to its CMOS-compatibility and ability to remain polarized at sub-10 nm thicknesses. The ferroelectric behaviour is generally attributed to a polar orthorhombic…
Magnetic skyrmions are emerging as promising candidates for next-generation information technologies, while the realization of scalable skyrmion lattices with tailored configurations is essential for advancing fundamental skyrmion physics…
Non-van der Waals two-dimensional (2D) materials derived from strongly bonded non-layered crystals have recently emerged as a novel and rising platform for nanoscale research. While uncovering and tuning their (opto-)electronic, catalytic,…