Materials Science
Grand canonical Monte Carlo (GCMC) simulations are essential for screening metal-organic frameworks (MOFs) for gas adsorption, yet their accuracy is limited by underlying interatomic potentials. Universal machine-learned interatomic…
Swift heavy ion (SHI) irradiation generates nanoscale ion tracks through intense electronic excitation, yet the microscopic mechanisms governing their morphology and phase stability in low symmetry oxides remain poorly understood. Here, a…
Altermagnetism arises from composite real-space and spin-space symmetries, combining zero net magnetization with pronounced momentum-dependent spin splitting. This review highlights the pivotal role of angle-resolved photoemission…
This study presents an eco-friendly and bio-based symmetric supercapacitor using cotton textile waste-derived hydrogels as electrolytes and chitosan-based carbon electrodes as metal-free charge-storage components. Cotton-derived hydrogels…
Lowering the operating temperature of Solid Oxide Fuel Cells (SOFCs) is essential for improving durability and enabling large scale commercialization. Mixed ionic-electronic conductors (MIECs) of the Ruddlesden-Popper family, such as…
The application of beta-TaON for solar-driven water splitting is hindered by limitations in phase purity, stoichiometry, crystallinity, visible-light absorption, carrier mobility, and high recombination rates. This study investigates the…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
We report microwave spectroscopy of $^{167}$Er$^{3+}$ doped in CaWO$_4$ which reveals the hyperfine splitting of the erbium electronic ground state ($Z_1$, $J_\mathrm{eff.}$=15/2) induced by the $I$=7/2 nuclear spin. From spectra measured…
Altermagnets demonstrate significant potential in spintronics due to their unique non-relativistic spin-splitting properties, yet altermagnetic devices still face challenges in efficiently switching logic states. Here, we report…
Plastic work partitioning was investigated in extruded AZ31B magnesium alloy under loading orientations promoting slip- or twinning-dominated deformation. Slip-dominated deformation exhibits stable plastic flow with approximately 50$\%$ of…
Gaining insight into the interaction between flexible piezoelectric structures and ocean waves can inform the development of compact, high-efficiency wave-energy converters that harvest renewable energy from the marine environment. In this…
The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear kinetic operator is decoupled from the many-body electronic Hamiltonian and…
We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and topological properties of tellurium across its dimensional hierarchy, including bulk trigonal Te-I, two-dimensional tellurene…
Ordered corundum oxides introduce new prospects in the field of functional oxides thin films, complementing the more widely studied class of ABO$_3$ perovskites. In this work, we take advantage of the layer-by-layer growth regime to…
We develop a quantitative model of ionization processes in biological tissues under Ultra High Dose Rate (UHDR) radiation. The underlying conjecture is that of electron-hole liquid (EHL) forming in water based substances of biological…
The diverse nodal spin structures in d/g/i-wave altermagnets (AM) may cause distinct light-induced spin responses yet remain poorly understood. Using time-dependent density functional theory (TDDFT), we reveal that laser induced ultrafast…
Exciton mobility in two-dimensional semiconductors is a key ingredient in materials-based design of optoelectronic functionalities. Monolayer transition metal dichalcogenides (TMDs) set a good test case, with tightly bound excitons and…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
The Casimir-Lifshitz force is calculated between a heterogeneous gapped metal surface and a silica sphere attached to an AFM cantilever tip. We demonstrate that heterogeneous surface patches with different off-stoichiometry surface…
Spinodal decomposition, a key mechanism to microstructure formation in materials, has long posed challenges for predictive modeling, due to the need for parameter-free approaches that accurately capture local energy landscapes. In this…