Abstract
The isostructral Zintl compounds EuIn2X2 (X = P,As) are investigated within density functional theory. We employ the local spin density approximation with onsite interaction (LSDA vertical bar U) for varying U from 0 eV to 7 eV to model the Coulomb repulsion of the Eu 4f electrons. The LSDA vertical bar U optical conductivity disagrees with the experimental spectrum, while the simple LSDA is successful. Contrary to the expectation, it is found that EuIn2X2 (X P, As) has a large oscillator strength for the f -> d transitions in the low-energy range (below 1.5 eV) in which effects of the joint density of states play a key role. The materials show a sizeable magneto-optical Kerr effect. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3702787]