The first-principles calculations are used for a comprehensive study of the novel halide
double perovskites by using the CASTEP code which is based on DFT. The correlational …

Reactive oxygen and nitrogen species (RONS), including 3-nitro-l-tyrosine, play a dual role
in human health, inducing oxidative damage and regulating cellular functions. Early and …

Structural, opto-electronic and thermoelectric properties of square and butterfly like
structured NaASb (A= Ca, Sr and Ba) Sodium Antimonides in tetragonal and hexagonal …

Novel Zintl phases exhibiting promising thermoelectric properties have garnered
considerable traction, largely attributed to the accuracy of computational estimates. In the …

The present study employed first-principles DFT (density functional theory) computations to
investigate the impact of alkaline metal substitutions on the structural, optoelectronic …

First-principles calculations have been used to determine the properties of the new CrEuAu
2 alloy by using the GGA+ SOC+ U approach. We deduced and discussed the structural …

Recently advances in perovskites materials have highlighted their exceptional photoelectric
properties, sparked substantial scientific interest and felled effort to identify new perovskite …

This study examined the potential consequences of doping on Sr2YGaX2O7 (X= Fe, Rh)
photovoltaic properties. Density functional theory (DFT) was used to calculate pyrochlore …

Controlling the spin degree of freedom in electronics paves the way for novel approaches to
employ, relocate, and store data at accelerated rates. In this regard, an in-depth examination …

Abstract In this study, Li 2 FeSiO 4 has emerged as a promising alternative cathode material
for next-generation Li-ion-based batteries due to its high theoretical capacity. We used spin …