材料科学
Lithium (Li) plating on graphite is a significant degradation mechanism in Li-ion batteries. While numerous experimental techniques have been used to study Li plating in laboratory cells, investigations of commercial high-energy cells often…
The S=2 Heisenberg antiferromagnet on the orthogonal dimer lattice is studied. The edges of the exact dimer and Neel-ordered phases in the ground state of the system are examined by the numerical diagonalization method. Our present results…
Predicting how organic molecules adsorb, assemble, and interact on metal surfaces is central to surface chemistry and molecular electronics, particularly in the context of interpreting high-resolution scanning probe microscopy. Yet, the…
Accurate prediction of materials phase diagrams from first principles remains a central challenge in computational materials science. Machine-learning interatomic potentials can provide near-DFT accuracy at a fraction of the cost, but their…
Arranging the stacking orders of A-type antiferromagnetic (A-AFM) bilayers offers a practical pathway to realizing two-dimensional altermagnets. Previous proposals, however, rely on stringent symmetry constraints, including layer groups and…
Numerical simulations of muon spin relaxation ($\mu$SR) in ion diffusion were performed using the {\sl extended} Kubo-Toyabe (KT) relaxation function $G_z^{\rm EA}(t)$ that incorporates an Edwards-Anderson type autocorrelation function for…
Plastic inorganic semiconductors are promising candidates for high performance stable flexible electronics. Germanium based chalcogenide materials are well known for excellent semiconducting properties, specifically superior carrier…
The discovery of colossal barocaloric effects in neopentyl glycol (NPG) makes plastic crystals promising candidates for solid-state refrigerants with lower environmental impact than vapour compression fluids. Optimising operational…
Energy transfer (ET) is a dipole-dipole interaction, mediated by the virtual photon. Traditionally, ET happens from the higher (donor) to lower bandgap (acceptor) material. However, in some rare instances, ET can happen from the…
The interplay of topological band structures and electronic correlations may lead to novel quantum phenomena with potential applications. First-principles calculations are critical for guiding experimental discoveries and interpretations,…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
To advance the understanding of microstructural evolution behavior in Mg-rare earth alloys, the effect of yttrium (Y) addition on static recrystallization and grain growth in Mg alloys was systematically investigated in extruded Mg-1wt.%Y…
The stability of chemically complex nanoparticles is governed by an immense configurational space arising from heterogeneous local atomic environments across surface and interior regions. Efficiently identifying low-energy configurations…
Epitaxial single-crystalline CsPbBr3 perovskite films on mica, prepared ex-situ, are explored using a low-temperature scanning tunneling microscope (STM) by probing the unoccupied electronic states of their surface in ultra-high vacuum…
Chiral phonons have been identified in several chiral crystals, primarily in those with trigonal symmetry and threefold screw axes. In this study, chiral phonons in CrSi$_2$, a chiral crystal with a sixfold helical structure, were…
Understanding the interplay between magnetic ordering and light emission is crucial for developing magneto-optical technologies. However, this phenomenon is poorly understood since observations of this coupling vary significantly across…
This study reports on the optical, structural, and dielectric properties of aluminum tantalum oxide (Al$_x$Ta$_y$O$_z$) thin films deposited at low temperature on silicon and steel substrates by pulsed direct current reactive magnetron…
Conventionally, dc fields are used for switching dipole orientations in ferroelectrics. Such fields tilt the potential surface experienced by domain walls and thereby lower activation energies for their movement: escape from tilted…
Supported metal in the form of single atoms, clusters, and particles can individually or jointly affect the activity of supported heterogeneous catalysts. While the individual contribution of supported metal to the overall activity of…
The combinatorial approach applied to functional oxides has enabled the production of material libraries that formally contain infinite compositions. A complete ternary diagram can be obtained by pulsed laser deposition (PLD) on 100 mm…