Theory of ultrafast magnetization of nonmagnetic semiconductors with localized conduction bands

The magnetization of a non-magnetic semiconductor by femtosecond light pulses is crucial to achieve an all-optical control of the spin dynamics in materials and to develop faster memory devices. However, the conditions for its detection are largely unknown. In this work we identify the criteria for the observation of ultrafast magnetization and critically discuss the difficulties hindering its experimental detection. We show that ultrafast magnetization of a non magnetic semiconductor can be observed in compounds with very localized conduction band states and more delocalized valence bands, such as in the case of a p-d charge transfer gap. By using constrained and time dependent density functional theory simulations, we demonstrate that a transient ferrimagnetic state can be induced in diamagnetic semiconductor V2O5 via ultrafast pulses at realistic fluences. The ferrimagnetic state has opposite magnetic moments on vanadium (conduction) and oxygen (valence) states. Our methodology outruns the case of V2O5 as it identifies the key requirements for a computational screening of ultrafast magnetism in non-magnetic semiconductors.