In this work, we have investigated the effect of chromium (Cr) doping on the structural,
electronic and optical properties of the cubic phase of BaTiO 3 using first-principles …

We report on first-principles study of the effect of Er concentration and intrinsic defects (VO
and V Zn) on the electronic structure and optical properties of Er-doped ZnO using the GGA+ …

Abstract Two-dimensional (2D) piezoelectric materials that can achieve conversion between
mechanical and electrical energy are of notable interest for functional materials. However …

The lattice dynamics and thermoelectric properties of monolayers of LiAlTe2, LiGaTe2, and
LiInTe2 are comprehensively investigated by using density functional theory calculations …

The advancements in materials engineering for clean energy and greenhouse gas reduction
has attracted global attention. Furthermore, the distinct electrical and optical properties of …

The effects of shear deformation on the electronic structure and optical properties of intrinsic
arsenene and arsenene adsorbed Li are investigated using a first‐principles approach …

This study focuses on comprehensively investigating the crystal structure, electronic,
magnetic and optical properties of pure and Pb-doped CdS at different concentrations using …

In this study, the electronic, structural, optical, elastic and dynamic properties of LiGaSi half-
Heusler crystalline were tried to be predicted for the ground state and under pressure by …

The application of sulfide phosphor in the field of phosphor-converted white light-emitting
diodes (pc-WLEDs) and wide-gamut displays has been limited by its poor water resistance …

Research progress has been achieved on the influence of transition metal Mo doping and
Zn vacancy coexistence on the magnetic and optical properties of ZnO. However, the …