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.

SnCmonolayer with transition metal adatom for gas sensing: a density functional theory studies.

The gas sensing properties of pristine SnCmonolayer and different transition metal adatom (TM-SnC, where TM = Fe, Co, Ni, Cu, Ru, Rh, Pd and Ag) was investigated using van der Waals corrected density functional theory. The understanding and potential of use of SnCmonolayers as sensors or adsorbent for CO, CO, NO, NOand SOgaseous molecules is evaluated by calculating the adsorption and desorption energetics. From the calculated adsorption energies, we found that the pristine SnCmonolayer and 3TM has desirable properties for removal of the considered molecules based on their high adsorption energy, however the 4TM is applicable as recoverable sensors.

Controlling the electronic and optical properties of HfS mono-layers lanthanide substitutional doping: a DFT+ study.

Two dimensional HfS is a material with potential applications in the field of photo-catalysis and advanced solid state devices. Density functional theory with the Hubbard parameter (DFT+) calculations were carried out to investigate the structural, electronic and optical properties of lanthanide dopant atoms (LN = La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu) in the HfS mono-layer. The calculated electronic band gap for a pristine HfS mono-layer is 1.