Prediction of new materials is crucial for the advancement technology. Here, in this research work, first-principle computation has been conducted utilizing WIEN2K package to probe structural, electronic, mechanical, and optical properties barium-based chloroperovskites BaMCl3 (M = Ag, Cu) compounds. The optimized lattice constants are calculated both compounds which 9.90 Bohr BaAgCl3 9.38 BaCu...

With the discovery of topological semimetals, it has been found that band touching points near Fermi level are great importance. They give rise to many exciting phenomena in these materials. Moreover, points, commonly known as nodes, related several properties semimetals. Thus, proper estimation their coordinates is extremely needed for better understanding We have designed a Python 3 based cod...

Water splitting for hydrogen production under sunlight using TiO2 as photo catalyst provides a better route for solar energy and attracts the attention of many researchers. The photo catalytic activity of TiO2 under sunlight irradiation depends on the band gap energy. The transition metal doped TiO2 shows an edge over TiO2 in optical absorbance and photo catalytic activity. Thin film of Cr dope...

Mn-Al-C system offers a possibility of rare-earth-free permanent magnets with the reduced temperature-dependent deterioration magnetic properties. The alloy composition and properties have been optimized via calculations electronic structures phase stability L10-ordered ferromagnetic τ-phase (Mn0.5Al0.5)100−xCx. WIEN2k program package, Vienna Ab-initio simulation package (VASP), Alloy Theoretic...

Density functional theory DFT -based calculations for both the charge-ordered and the valence-mixed phases of YBaFe2O5 have been performed using the WIEN2K package and the generalized gradient approximation GGA +U method. YBaFe2O5 crystallizes in an oxygen-deficient perovskitelike structure featuring corner-sharing distorted square FeO5 pyramids separated by a layer of yttrium atoms in the c di...