First principles results on TbAl₃(BO₃)₄: A promising magneto-optical material

The electronic and optical properties of TbAl₃(BO ₃)₄ are determined using density functional theory. The calculated total magnetic moment of 5.96 B is close to the expected moment of Tb 3 +. The frequency dependent dielectric function, refractive index, extinction coefficient, absorption, optical reflectivity, and energy loss function are explained in terms of the transitions between the valence and conduction bands. We find very high Kerr angles for ultraviolet light and potential for extension, even into the visible range by band structure design.