This study employs first-principles density functional theory (DFT) calculations to
examine the hydrogen storage capacity of alkali metal hydrides (XH, where X = Li, Na, and K). We systematically examine the structural, mechanical, dynamical, electronic, and thermodynamic properties of these hydrides, along with key hydrogen storage metrics, such as gravimetric and volumetric capacities, and...
A comprehensive first-principles study of the electronic structure and magnetic properties of Pt-doped LiFeAs superconductors has been carried out using density functional theory (DFT) within the Quantum ESPRESSO package, utilizing the PWscf code and projector augmented-wave (PAW) pseudopotentials based on the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional. Platinum doping...
Scintillation efficiency defines the future of radiation detection. This study examines Rb₂LuI₅ and Rb₂PrI₅ using DFT, TDDFT, and Geant4 simulations. Both compounds show stable orthorhombic structures, moderate band gaps, and strong visible transparency. Short radiative lifetimes and high light yields surpass standard scintillators, while Geant4 results confirm excellent gamma-ray absorption,...
