Comparative investigations of electronic, mechanical and optical responses of Ra-doping in Barium Titanate for optoelectronic applications: A computational insight.

This unique study examined the theoretical pure BaTiO and doped Ra (BaRaTiO) impact on electronic, mechanical and optical responses were using Heydscuseria-Ernzerhof screened hybrid functional (HSE06) and generalized gradient approximation (GGA-PBE) with norm-converging pseudopotential approaches in the density functional theory. Computed the lattice constant and bond lengths for pure (BaTiO) and doped atoms as well as explored the changes of consequences of electronic, mechanical and optical responses. The calculated values indicate the BaTiO is an indirect characteristic and an optically inactive nature.

Investigation of structural, mechanical, electronic and optical responses of Ga doped aluminum arsenide for optoelectronic applications: By first principles.

Owing to the rapidly increasing performance of ternary semiconductors; Aluminium Gallium Arsenide (AlGaAs; x = 0, 0.25, 0.50, 0.