Calculated magneto-optical properties of pure and doped MnBi

Abstract The magneto-optical properties of MnBi show some striking features which we address here by calculating the Kerr spectra of pure MnBi, as well as of MnBiX 0.5 , (X  Mn, Si, Al, O, Pt), and MnBiX 0.5 Y 0.5 (X,Y)(Al,Al), (Al,O), (Pt,Pt). This system of compounds constitutes an example for which we demonstrate how much first-principles calculations can achieve and how our findings can be used to advance our knowledge of the origin of magneto-optical properties. The calculations are based on the local density functional approximation (LDA) and the augmented spherical wave (ASW) band structure method including the scalar-relativistic and spin-orbit coupling terms. Our results allow some statements concerning the connection of material properties with the magneto-optical properties.