Structural, electronics, magnetic, optical, mechanical and hydrogen storage properties of Ga‐based hydride‐perovskites X GaH ₃ ( X = K, Li)

Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study

A DFT study for physical properties and hydrogen storage capability of indium-based hydride perovskites XInH3 (X = Li, K) for hydrogen storage application

Study of double perovskite materials RbX2Y3O10 (X Mg, Ca, Y Ti, Zr) for photocatalytic applications: A DFT insights

First-principles calculations to investigate structural, electronics, optical, and mechanical properties of Bi-based novel fluoroperovskites TBiF3 (T = Hg, Xe) for optoelectronic applications

Electronic and optical properties of nitrogen and sulfur doped strontium titanate as efficient photocatalyst for water splitting: A DFT study