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

L. ERRICO; M. WEISSMANN

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Elsevier

Lugar: Amsterdam, Holanda; Año: 2009 vol. 70 p. 1369 - 1373

0022-3697

In this work we perform an ab initio study of the electric field gradient (EFG) at the nucleus of Feimpurities 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 M¨ossbauer spectroscopy results and also with theoretical and experimental results obtained for rutile SnO2 and TiO2.