In this paper, using density functional theory (DFT), we investigate the impact of mechanical
treatment in terms of uniaxial and biaxial strains on both hydrogenation states of magnesium …

This work is based on density functional theory (DFT) and studies the structural, electronic,
thermodynamic properties and dehydrogenation kinetics of the hydride Mg 2 NiH 4 under …

In the present work, single, double and triaxial (tensile/compression) strains were applied to
lithium borohydride LiBH 4 using Density Functional Theory (DFT) based on Perdew-Burke …

In this study, we perform a computational experiment to inspect the impact of native Zr/Ni
defects and H-do** atoms on the electrochemical and thermodynamic properties of the AB …

The open-circuit voltage (OCV), Li-ion diffusion, and electronic properties of a cathode
material can significantly affect the performance of lithium-ion batteries (LIBs). In this work …

This study investigates the relationship between electronic structure and lattice deformation
in Mg 2 CoH 5 using density functional theory (DFT) with the PBE approach. We examine …

In this article, we assess the role of strain engineering on both lithiated and delithiated states
of olivine ferrophosphate ie FePO 4 and LiFePO 4. The findings highlight two different …

This work focuses on modeling and optimizing the deposition of a TiO 2 film on ITO glass
using the spin-coating method and experimental design. The parameters studied include the …

This work investigates the optical and thermal properties of zinc sulfide ZnS single crystal
mixed with magnesium (Zn 1− x Mg x S). The starting material's Mg mass ratio (x) varied …

Perovskite solar cells (PSCs) power energy conversion is essential for addressing global
energy requirements while mitigating environmental impacts. PSCs are a highly efficient and …