Spin contribution to the inverse Faraday effect in transition metals

We investigated the systematic variation of spin contribution to the inverse Faraday effect (IFE) in transition metals using first-principles calculations. In the case of nonmagnetic metals with inversion symmetry, we emphasize the use of gauge-invariant IFE theory, as the bands are doubly degenerate. We observe that the IFE is dependent on spin-orbit coupling (SOC) and the band structure of the metal. The IFE increases as one descends the periodic table from 3d to 4d to 5d metals, primarily because the SOC increases with atomic number. We analyzed the IFE of these transition metals as a function of the light frequency. We found that the frequency dependence of the IFE often resembles the shape of the joint density of states. In addition, we employed the Wannier interpolation method to achieve faster convergence with respect to k-points. This study provides insight into the physics behind spin IFE and demonstrates a way to increase IFE through band structure tuning.