Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study

Optical and electronic properties of lithium thiogallate (LiGaS2): experiment and theory

“…The band gap was experimentally determined by the cross point between abscissa axis and the line of the absorption spectrum. As the Tran-Blaha modied Becke-Johnson potential with Hubbard parameter U (TB-mBJ+U) [25][26][27][28][29][30] technique has been successfully applied to study the electronic structure and optical properties of different families of suldes, [31][32][33][34][35][36][37][38] it is also applied in the current study. The theoretical result was veried by comparing it with experimental data.…”