Abstract
The ab initio calculations, based on the Korringa-Kohn-Rostoker method combined with the coherent potential approximation (KKR-CPA), were used to investigate the electronic structure and magnetic properties of F-doped SnO2 and Sn0.98Mn0.02O2 systems. We discuss in particular the fluorine interstitial (Fi), oxygen interstitial (Oi), and oxygen vacancy (VO) defects. Our investigation confirms the n-type conductivity for SnO2(1−x)F2x. The new finding is Sn0.98Mn0.02O1.95F0.05system could induce the ferromagnetic (FM) stability instead of the disordered local moment (DLM) and shows the half metallic characteristic. Since the majority-spin related to \(\mathrm {e}_{\mathrm {g}}^{\mathrm {+}}\) is located around the Fermi level. For Sn0.98Mn0.02O2 system, the exchange splitting between \(\mathrm {e}_{\mathrm {g}}^{\mathrm {+}}\) and \(\mathrm {e}_{\mathrm {g}}^{\mathrm {-}}\) states is larger than the crystal field splitting between eg and t2g states. For Sn0.98Mn0.02O1.95F0.05 compared to Sn0.98Mn0.02O2, the exchange splitting has increased and the total magnetic moment augmented due to fluorine impurity.
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