DFT studies of the refractive index of boron-doped diamond

Abstract

The density functional theory is one of the optimal solutions in calculation of optical properties of materials on the quantum scale. In this paper, we have investigated the refractive index of a boron-doped diamond structure with the usage of Atomistic Toolkit software from Synopsys. During this study, various methods and pseudopotentials were checked to obtain an optimal performance-accuracy method for calculation of such materials. The leading method used in calculation was meta-GGA with Fritz-Haber Institute pseudopotential.