Atomistic modulating of structural, elastic, and optoelectronic behavior of pure TiO2 and Fe/TiO2 for photoelectrochemical water splitting application

Advanced Computational Insights Into Cs₂NaScX₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics

Mechanical stability and optoelectronic potential of halide perovskites AXCl3 (A = Ca, Sr; X = K, Rb): A DFT study

First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys

Comprehensive Atomistic Modulating of ThCu2X2 (X = N, P, As, Sb, Bi) Compounds for Opto-Electronic and Thermo-Electric Applications

Visible-light absorption and band gap engineering in Ni–Ta co-doped anatase TiO ₂ : A DFT study