Materials Science
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…
Recent dielectric and magnetic studies of (Ca0.5Mn1.5)MnWO6 ceramics [A.A. Belik, Chem. Mater. 36, 7604 (2024)] have classified this material as a rare hybrid multiferroic, with both antiferromagnetic and (anti)ferroelectric ordering…
Natural interfaces in ferroic oxides have developed into versatile playgrounds for studying electronic correlation effects in 2D systems. The microscopic origin of the emergent local electronic properties is often debated, however, as…
Functionally graded materials (FGMs) exhibit continuous property variations that enable unique functionalities and provide efficient platforms for systematic property optimization. Here, we report the fabrication of FGMs with graded…
Spintronic terahertz emitters (STEs) generate broadband THz radiation via ultrafast spin-charge conversion in magnetic multilayers, offering spectral coverage beyond that of photoconductive antennas and nonlinear optical crystals. Here, we…
Van der Waals stacking presents new opportunities for nonlinear optics with its remarkable tunability and scalability. However, the fundamental role of interlayer interactions in modifying the overall nonlinear optical susceptibilities…
Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…
Exciton plays an important role in optics and optics-related behaviors and leads to novel correlated phases like charge order, exciton insulator, and exciton-polariton condensation. Dark exciton shows distinct properties from bright one.…
Bose-Einstein condensation of spin-polarized triplet excitons can give rise to an intriguing spin supercurrent, enabling experimental detection of exciton condensation. In this work, we predict that Ta3X8 (X=I, Br) ferromagnetic monolayers…
We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles…
It has recently been proposed that all achiral non-centrosymmetric crystals host so-called Kramers nodal lines, which are doubly degenerate band crossings connecting time-reversal invariant momenta in the Brillouin zone that arise due to…
New materials have long marked the civilization level, serving as an impetus for technological progress and societal transformation. The classic structure-property correlations were key of materials science and engineering. However, the…
Ferroelectric HfO$_2$ has emerged as a highly promising material for high-density nonvolatile memory and nanoscale transistor applications. However, the uncertain origin of polarization in HfO$_2$ limits our ability to fully understand and…
We show that formamidinium lead bromide is unique among the halide perovskite crystals because its inorganic sub-lattice exhibits intrinsic local static disorder that co-exists with a well-defined average crystal structure. Our study…
This work reports the successful formation of Ag and Au nanoparticles in $\beta$-Ga$_2$O$_3$ single-crystals by ion implantation and annealing at 550 {\deg}C. X-ray diffraction measurements revealed that nanoparticles were formed after the…
A comprehensive study of second harmonic generation on thermally oxidized MoS2 flakes with thickness ranging from monolayer up to seven layers is presented. Observing the fundamental nonlinear behavior for non-treated and oxidized MoS2…
One dimensional lepidocrocite titanium dioxide filaments are investigated with respect to their thermal and aqueous stability. Structural and phase evolution are examined using in situ heating in vacuum within transmission electron…