材料科学
Understanding transition metal atoms' intercalation and diffusion behavior in two-dimensional (2D) materials is essential for advancing their potential in spintronics and other emerging technologies. In this study, we used density…
Vivianite (Fe$_3$(PO$_4$)$_2$8H$_2$O) is a naturally occurring layered material with significant environmental and technological relevance. This work presents a comprehensive theoretical investigation of its two-dimensional (2D)…
We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate expensive electronic structure calculations. The key idea is to…
Discovering explicit physical laws has traditionally depended on human intuition and domain expertise. Recent advances in artificial intelligence, particularly large language models (LLMs), offer a new route to accelerate this process by…
In this letter, we develop the concept of the potential of monolayer charge (PMC). Its main purpose is to serve as the fundamental reference potential for studying charged interfaces. We estimate PMC values for interfaces between Au(111)…
Long spin coherence times of carriers are essential for implementing quantum technologies using semiconductor devices for which, however, a possible obstacle is spin relaxation. For the spin dynamics, decisive features are the band…
In this work, we present a comprehensive numerical framework that couples numerical solutions of Maxwell's equations using the Finite-Difference Time-Domain (FDTD) approach, Molecular Dynamics (MD), and the Two-Temperature Model (TTM) to…
Achieving stable lithium metal anodes requires control over the solid-electrolyte interphase (SEI) and desolvation kinetics. Here, we develop a unified theoretical framework integrating ion transport, desolvation, charge transfer, and SEI…
The recent discovery of type-II multiferroicity in monolayer NiI${_2}$ indicated a new pathway for intrinsic magnetoelectric coupling in the two-dimensional limit. However, determining whether this phenomenon is a unique anomaly or a…
Ferroelectric materials are established candidates for beyond complementary metal-oxide-semiconductor technology, owing to their non-volatile spontaneous electrical polarization. The recent boom in electric dipole texture engineering and…
The composition-dependent thermal stability of (Cr$_{0.47 \mp 0.03}$Al$_{0.53 \mp 0.03}$)$_{z}$(O$_{y}$N$_{1-y}$)$_{1-z}$ thin films with O concentrations of y = 0, 0.15, and 0.40 is investigated up to 1200 {\deg}C and then compared to…
We report an ambient pressure liquid metal assisted CVD strategy that enables shape programmable growth of micro scale diamond by coupling liquid metl Ga In with ferrocene (Fe(C5H5)2) as an carbon precursor, nanodiamond seeds, and…
The importance of microstructure increases when decreasing the size of an object to the nanoscale, along with the complexity of controlling it. For instance, it is particularly complicated to create nano-object with controlled interfaces.…
We investigate the behavior of interstitial $^8$Li$^+$ implanted near the surface of 2H-MoTe$_2$ using $\beta$-detected NMR. We find that, unlike the muon, $^8$Li$^+$ does not show any signature of induced magnetism. This result is…
In this work, we theoretically investigate how shape-induced anisotropy dispersion and magnetic field amplitude jointly control both the magnitude and heterogeneity of heating in magnetite nanoparticle assemblies under AC magnetic fields.…
Breaking the memory wall in advanced computing architectures will require complex 3D integration of emerging memory materials such as ferroelectrics-either within the back-end-of-line (BEOL) of CMOS front-end processes or through advanced…
High-valence actinide oxides are critical to understanding the behavior of 5f-electrons, yet their structural and electronic properties remain poorly understood due to challenges in synthesis and handling. We report the first Raman…
Kolmogorov-Arnold Networks (KANs) were proposed as an alternative to traditional neural network architectures based on multilayer perceptrons (MLP-NNs). The potential advantages of KANs over MLP-NNs, including significantly enhanced…
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…
Magnetoresistive effects are typically symmetric under magnetization reversal. However, nonlinear spin transport can give rise to unidirectional magnetoresistance in systems with strong spin-orbit interaction and broken inversion symmetry.…