Publications by authors named "Muhammad Awais Rehman"
Article Synopsis
- The study focused on the properties of the double perovskite material XGaAgCl (X = Cs, Rb), using Density Functional Theory (DFT) and tools like CASTEP and Quantum ESPRESSO for calculations.
- The crystal structures of CsGaAgCl and RbGaAgCl were optimized, revealing their cubic symmetry and confirming their stability through phonon dispersion analysis.
- The research highlighted their semiconducting nature with energy gaps around 0.96 eV and 0.88 eV and demonstrated their potential for photovoltaic applications, achieving efficiencies of 30% and 27%, respectively.
Renewable energy systems are vital for a sustainable future, where solid-state hydrogen storage can play a crucial role. Perovskite hydride materials have attracted the scientific community for hydrogen storage applications. The current work focuses on the theoretical study using density functional theory (DFT) to evaluate the characteristics of MgXH (X = Co, Cu, Ni) hydrides.
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