Ab initio study of Fe-doped SnO: Local structure and hyperfine interactions at the Fe nucleus

In this work we perform an ab initio study of the electric field gradient (EFG) at the nucleus of Fe impurities in crystalline SnO. The Augmented Plane Waves plus Local Orbitals method is used to obtain the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the SnO host in a fully self-consistent way. Most calculations are performed assuming that Fe ions replace the Sn atoms of the structure, in some cases including oxygen vacancies in order to discuss their role in the hyperfine interactions and in determining the local structure around Fe impurities. The case of interstitial Fe sites is also considered. Our predictions are compared with available Müssbauer spectroscopy results and also with theoretical and experimental results obtained for rutile SnO₂ and TiO₂.