Density functional theory is utilized to explore the effects of hydrostatic pressure on the
structural, electrical, optical, and mechanical properties of cubic halide perovskite KCaCl3 …

Despite the challenges of developing efficient photocatalysts for water splitting, we
demonstrate that MgSiO 3 perovskite oxide, under applied external stress, significantly …

Throughout this study, the effects of hydrostatic pressure on the physical properties of halide
perovskite CsCaBr 3 are explored using the density functional theory. The calculated lattice …

Intending to advance the use of halide-perovskites in technological applications, in this
research, we investigate the structural, electronic, optical, and mechanical behavior of metal …

In this paper, the structural formability, electronic, optical, and thermoelectric properties of Ba
2 XSbO 6 (X= Al, Ga) double perovskite oxides are investigated with density functional …

Under varying hydrostatic pressures ranging from 0 to 150 GPa, first-principles calculations
were conducted to investigate the structural, electronic, bonding, optical, elastic, and …

This study investigates the impact of hydrostatic pressure on the structural, electronic,
optical, and mechanical properties of the cubic halide perovskite CsCaCl 3. The pressure …

As a potential functional material in the perovskite family, the electronic structure, elasticity,
Debye temperature and anisotropy of pure and doped KCaF 3 structures are investigated …

Three fluoroperovskites with the general formula XCaF 3 (X= K, Rb, Cs) have been
systematically studied using the first-principles methods. The structural, electronic, optical …

Environmental issues caused by energy crisis and its simultaneous demand are the factors
driving researchers to explore the studies related to photocatalysis over the globe thus new …