Muhammad Awais Rehman
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View article: The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications
The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications Open
In this study, we employ density functional theory calculations to comprehensively investigate the structural, electronic, hydrogen storage capacity, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) hyd…
View article: Hydrogen Storage Capacity of Lead‐Free Perovskite NaM<sub>T</sub>H<sub>3</sub> (M<sub>T</sub>=Sc, Ti, V): A DFT Study
Hydrogen Storage Capacity of Lead‐Free Perovskite NaM<sub>T</sub>H<sub>3</sub> (M<sub>T</sub>=Sc, Ti, V): A DFT Study Open
Hydrogen is a promising clean energy carrier, but its storage is challenging. In this study, we investigate the potential of NaM T H 3 (M T =Sc, Ti, V) hydride perovskite as solid‐state hydrogen storage material. Using density functional t…
View article: Computational Investigation of Electronic, Thermodynamical, Optical, and Magnetic Properties of Manganese Doped Strontium Sulfide Alloys System
Computational Investigation of Electronic, Thermodynamical, Optical, and Magnetic Properties of Manganese Doped Strontium Sulfide Alloys System Open
View article: KXH 3 (X = Ca, Sc, Ti, Ni) Hydride Perovskites: A DFT Study for Physical Properties and Hydrogen Storage Capability
KXH 3 (X = Ca, Sc, Ti, Ni) Hydride Perovskites: A DFT Study for Physical Properties and Hydrogen Storage Capability Open
The present study has been performed with the help of density functional theory to investigate structural, electronic, hydrogen storage, mechanical, thermal, and optical properties of KXH 3 (X = Ca, Sc, Ti, & Ni) hydride perovskites. The l…
View article: First-Principles Calculations to Investigate the Structural, Electronic, Optical, Magnetic, and Thermal Properties of Cs3sb2x9 (X= Cl, Br) Novel Halide Perovskite Materials for Solar Cell Applications
First-Principles Calculations to Investigate the Structural, Electronic, Optical, Magnetic, and Thermal Properties of Cs3sb2x9 (X= Cl, Br) Novel Halide Perovskite Materials for Solar Cell Applications Open
View article: DFT Study on Structural, Electronic and Optical Properties of Ag-Doped SrTiO3 Perovskite for Optoelectronic Applications
DFT Study on Structural, Electronic and Optical Properties of Ag-Doped SrTiO3 Perovskite for Optoelectronic Applications Open
This study addresses the first-principles analysis using generalized gradient approximation (GGA), which is pillared on density functional theory (DFT), to find the effects of silver (Ag) doping on SrTiO3 structurally, electronically and o…