Fully relativistic calculations of magneto-optical Kerr effect

We study the magneto-optical Kerr effect using fully relativistic calculations. Spin-orbit coupling is dealt with exactly solving the Dirac equation directly and the matrix elements of the Dirac matrices α are used in a fully relativistic expression of the Kubo formula for the optical conductivity derived with a relativistic sum rule. We also perform approximate calculations of the optical conductivity to examine the accuracy of a partly relativistic expression in which the matrix elements of the momentum operator p are used instead. As an example, we carry out calculations for bcc Fe and fcc Ni using the fully relativistic full-potential linear-combination-of-atomic- orbitals method. It is found that the partly relativistic treatment is good for the diagonal optical conductivity while it is not very good for the off-diagonal optical conductivity, the Kerr rotation angle, and the Kerr ellipticity. The results of the present study are compared to those of experimental and other theoretical studies. ©2007 The Physical Society of Japan.