Materials Science
Stoichiometric materials of Eu(III) offer a promising platform for quantum memories attributable to their unique capability to display a distinctive, nondegenerate J = 0 transition, which enables precise mapping of optical quantum states…
Many metal manufacturing processes involve phase change phenomena, which include melting, boiling, and vaporization. These phenomena often occur concurrently. A prototypical 1D model for understanding the phase change phenomena is the…
Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…
Machine learning enables rapid estimation of material parameters in solar cells via neural-network-based surrogate models. However, the reliability of extracted parameters depends on underlying assumptions such as the choice of…
First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…
The development of new battery materials, particularly novel cathode chemistries, is essential for enabling next generation energy storage technologies. In this work, we employ a multi-fidelity screening protocol combining the Energy-GNoME…
The growing number of ceramics exhibiting bulk plasticity at room temperature has renewed interest in revisiting plastic deformation and dislocation-mediated mechanical and functional properties in these materials. In this work, a…
We report transient highly strained structural states in individual palladium (Pd) nanocrystals, electronically heated using an optical laser, which precede their uniform thermal expansion. Using an X-ray free-electron laser probe, the…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
Magnetic materials with strong spin-orbit coupling (SOC) are essential for the advancement of spin-orbitronic devices, as they enable efficient spin-charge conversion, complex magnetic structures, spin-valley physics, topological phases and…
Honeycomb bismuthene structures on Ag(111) were investigated using low-energy electron diffraction (LEED) and density functional theory. LEED I(V) analysis revealed that 0.5 monolayer (ML) of Bi forms an ultraflat honeycomb lattice with…
SrTiO3 has attracted considerable interest as a wide-band gap semiconductor for advanced high-k capacitors and photocatalytic applications. Although previous angle-resolved photoemission spectroscopy (ARPES) studies have characterized the…
With the rapid advancement of AI technologies, generative models have been increasingly employed in the exploration of novel materials. By integrating traditional computational approaches such as density functional theory (DFT) and…
Achieving robust ferromagnetism and high conductivity in atomically thin oxide materials is critical for advancing spintronic technologies. Here, we report the growth of a highly conductive and ferromagnetic single monolayer SrRuO3 having a…
ARPES is a widely used characterization technique in condensed matter physics, providing direct access to the single-electron spectral function of crystals, including their electronic band structure and Fermi surface. Measuring the band…
Topological insulators and skyrmion-hosting, chiral magnetic multilayers are two well-explored areas of modern condensed matter physics, each offering unique advantages for spintronics applications. In this paper, we demonstrate the…
The role of absorption in 3D electron diffraction is established through analytical theory, simulation, and dynamical refinement. A two-beam expression for the absorbed integrated intensity is derived, showing that for $t/\xi_g \ll 1$…
Dielectric capacitors are essential for energy storage systems due to their high-power density and fast operation speed. However, optimizing energy storage density with concurrent thermal stability remains a substantial challenge. Here, we…
We demonstrate the emergence of altermagnetism at the surfaces of antiferromagnets, vastly expanding the number of material candidates with altermagnetic characteristics and establishing a route to two-dimensional altermagnetism through…
The formation of donor-acceptor complexes (DACs) between the electron donor Dibenzotetrathiafulvalene (DBTTF) and the acceptor Hexaaza\-triphenylene\-hexacarbo\-nitrile (HATCN) results in a new phase with a distinctly different crystal…