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In the framework of real-time time-dependent density functional theory(RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structureof a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation witha frequency below the band gap of bulk MgO. Substantial transient changes tothe electronic structure, which persist after the duration of the pulse, aremainly observed for in-plane polarized electric fields, corresponding to alaser pulse arriving perpendicular to the interface. While the strongest chargeredistribution takes place in the Fe layer, a time-dependent change in theoccupation numbers is visible in all layers, mediated by the presence ofinterface states. The time evolution of the layer-resolved time-dependentoccupation numbers indicates a strong orbital dependence with the depletionfrom in-plane orbitals (e. g., $d_{x^2-y^2}$ of Fe) and accumulation inout-of-plane orbitals ($d_{3z^2-r^2}$ of Fe and $p_z$ of apical oxygen). Wealso observe a small net charge transfer away from oxygen towards the Mg siteseven for MgO layers which are not directly in contact with the metallic Fe.

Dynamics of optical excitations in a Fe/MgO(001) heterostructure from time-dependent density functional theory