Materials Science
The directional nature of heat conduction in semiconductor superlattices--marked by significant differences between in-plane and cross-plane pathways--poses substantial challenges for precise thermal property assessment. Conventional…
EXAFS spectroscopy is used to study the local environment of lead and selenium atoms in PbTe$_{1-x}$Se$_x$ solid solution. In addition to a bimodal distribution of bond lengths in the first shell, unusually large Debye--Waller factors for…
Local chemical order (LCO) is a key descriptor linking composition, atomic arrangement, and function in high-entropy alloys (HEAs), yet remains difficult to quantify. This Perspective highlights how X-ray absorption spectroscopy (XAS)…
This review explores the evolution of Surface Plasmon Resonance (SPR) spectroscopy and sensing, transitioning from fundamental studies of adsorption-desorption kinetics to the sophisticated sensing with Electropolymerized Molecularly…
Phase-contrast transmission electron microscopy (TEM) of hexagonal ice (Ih) along [0001] sometimes shows a honeycomb-like pattern, often interpreted as individual oxygen columns in single crystals. Here, we show that this pattern commonly…
Identifying materials that simultaneously straddle the water redox potentials and possess an intrinsic electric field is crucial for achieving high solar-to-hydrogen (STH) efficiency. Using state-of-the-art first-principles calculations,…
We study the origin of large topological Hall effect in the single-crystalline EuCd$_2$Sb$_2$, which orders antiferromagnetically at the N\'eel temperature $T_{\rm N}=7.4$ K. Measurements of magnetoresistance and Hall resistivity disclose…
Amorphous solid-state electrolytes (SSEs) offer unique advantages for next-generation batteries, but their rational design is hindered by an unclear structure-property relationship. This study establishes universal design principles through…
Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphase systems, remains a manual and expertise-demanding task. As…
The Landau-Brazovskii model provides a theoretical framework for describing various phases arising from competing short- and long-range interactions in many physical systems. In this work, we investigate phase transitions among various…
Efficient numerical routines are developed for numerical studies of the dependence of the equilibrium magnetic states, excitations, and microwave power absorption on temperature and composition in transition-metal/rare-earth ferrites,…
Solar thermochemical water splitting enables hydrogen production by cycling metal oxides between reduced and oxidized states, typically through an oxygen vacancy mechanism. However, recent experimental work suggests that cation vacancies…
Topological polarization textures in ferroelectrics offer pathways to dense memory, neuromorphic computing, and controlled probes of topology in solids. In rhombohedral barium titanate, theory has identified stable antiskyrmions of…
In this work, we develop an atomistic, graph-based kinetic Monte Carlo (KMC) simulation routine to predict crystal morphology. Within this routine, we encode the state of the supercell in a binary occupation vector and the topology of the…
Two-dimensional hydrogenated graphene (HC6) represents a promising platform for exploring emergent electronic phases. Owing to its high electronic density of states at the Fermi level, HC6 is expected to support phonon-mediated…
Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
We demonstrated optically detected magnetic resonance (ODMR) of nitrogen-vacancy (NV) centers in microdiamonds inside a diamond anvil cell pressurized with nanopolycrystalline diamond (NPD) anvils. NPD exhibits high optical transparency,…
By utilizing the proximity effect, we introduce a platform that exploits ferroelectric switching to modulate spin currents in graphene proximitized by ferroelectric In$_2$Se$_3$ monolayer. Through first-principles calculations and…
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface…