The utilization of hydrogen energy as a sustainable and renewable energy carrier has
sparked considerable interest, but effective storage remains a challenge. To address this …

Herein, using first-principles calculations, we studied the electronic and thermoelectric
properties of isolated perovskites CaTiO 3, CaZrO 3 and double perovskite Ca 2 ZrTiO 6 …

Here, we have investigated some mixed metal hybrid halide perovskite materials by
employing first principle calculation method. In this regard we have designed some Sn and …

Lead free halide double perovskites (HDPs) have attracted significant interest of the
scientific community owing to their better stability, low cost, and eco-friendly nature, and high …

The β-PbO has low electrical conductivity relative to α-PbO which hinders its application in
optoelectronics and other technological devices. The structural, electrical, and optical …

In this paper, we investigate the structural, elastic, electronic, and optical properties of the
new rare earth-based scintillation materials R b 2 L u C l 5 and R b 2 P r C l 5 using DFT …

In this study, based on first-principles calculations, we investigated the effects on the
structural, electronic, and optical properties of substitutional doping of Mn 2+ at the Cs-site in …

Our study conducts a comprehensive investigation on the structural, electrical, magnetic and
optical properties of pure Cu with a (111) crystallographic orientation, as well as the impact …

By employing first-principles calculations, we comprehensively investigate the magnetic and
optoelectronic characteristics of pristine Cs 2 NaAlF 6 (CNAF) double perovskites, as well as …

Recent spintronics, thermoelectrics, and quantum computing technologies often desire
different types of Heusler alloys because of their extensive uses and versatile properties …