Institute of Solid State Physics
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SS23 WS23 SS24 WS24 SS25 Guidelines for Master Students
A first-principles approach to the electronic structure of rare-earth semiconductors Rare-earth semiconductors such as the rare-earth mononitrides LnN (with Ln=rare-earth) and fluorosulfides LnSF are technologically promising materials for optics and spintronics applications. Their electronic structure is challenging for theory, since wide conduction and valence bands coexist with Mott localized rare-earth 4f states. In this talk, I will present a computational method combining a dynamical mean-field theory approach to the localized 4f shells with an improved description of band gaps by a semilocal exchange-correlation potential. I employ this method to investigate several rare-earth semiconductors and show that we can reliably predict their electronic structure and optical response. |
