Investigating the multifaceted characteristics of BaFeWO double perovskite: Insights from density functional theory.

This study undertook a comprehensive examination of the double perovskite complex BaFeWO, investigating its structural, electrical, magnetic, thermal and elastic characteristics. The study used density functional theory (DFT), specifically the full potential linearized augmented plane wave (FP-LAPW) method. It also used different approximations, including the generalized gradient approximation (GGA) and the modified Trans-Blaha (TB-mBJ) approach, to improve the accuracy of the band gap estimation more accurate.

Ab initio exploration of AAlAgCl (A = Rb, Cs): unveiling potentials for UV optoelectronic applications.

Context And Results: In this study, we have explored the electronic and optical properties of AAlAgCl (A = Rb, Cs), revealing their potential applications in UV devices. Our investigation demonstrates that RbAlAgCl and CsAlAgCl possess remarkable mechanical and thermodynamic stability, alongside direct band gaps of 4.25 eV and 4.

Investigating the physical and optoelectronic characteristics of CoZrZ compounds: findings from computational analysis and thermoelectric evaluation.

Context And Results: The study examines the physical characteristics of CoZrZ compounds using the Wien2k code and the Anisimov and Gunnarsson approach. Results show metallic attributes in CoZrBi and CoZrAs, while CoZrPb exhibits semi-metallic tendencies. Energy gap evaluations reveal significant infrared transitions, indicating altered electron mobility compensated by increased ultraviolet absorption.