First Principles Study on the Electronic Structure and Optical Properties of La Doped YB6 Crystals

Abstract

Received 03 January 2020; accepted 17 June 2020 We have investigated the optical properties of La (0, 0.125, 0.250) doped YB6 by means of first-principles calculations within the framework of density functional theory. It was found that electronic and optical properties of YB6 crystals varied remarkably when Y atoms were replaced with La atoms. Furthermore, with increasing content of La in YB6 crystals from 12.5 % to 25 % reflectivity and absorption coefficient of near infrared light decreased obviously, while the transmittance was enhanced.