Optical properties of Yb-doped LaB6 from first-principles calculation

The optical properties of Yb-doped LaB 6 have been investigated by first-principles calculations within the framework of density functional theory. The results show that the Yb [Formula: see text] states at near Fermi surface affect their optical properties and the Yb-doping leads to a reduction of the plasmon energy of LaB 6 , i.e. a redshift of the position of transmission peak in the visible-near infrared region. This study offers a theoretical prediction for the design and application of Yb-doped LaB 6 as an optoelectronic material.