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First-Principles Study of Magnetic and Electronic Properties of Fluorine-Doped Sn 0 . 9 8 Mn 0 . 0 2 O 2 System

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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 Sn0.98Mn0.02 O 2 systems. We discuss in particular the fluorine interstitial (F i ), oxygen interstitial (O i ), and oxygen vacancy (VO) defects. Our investigation confirms the n-type conductivity for SnO2(1−x) F 2x . The new finding is Sn0.98Mn0.02 O 1.95 F 0.05system 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 Sn0.98Mn0.02 O 2 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 Sn0.98Mn0.02 O 1.95 F 0.05 compared to Sn0.98Mn0.02 O 2, the exchange splitting has increased and the total magnetic moment augmented due to fluorine impurity.

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Acknowledgments

The authors would like to thank the CNRST/MAGRID www.magrid.ma service for their support in the calculation modeling part of this work.

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Authors and Affiliations

  1. LMPHE, (URAC 12), Faculté des Sciences, Université Mohammed V, Rabat, Morocco

    Younes Ziat, Amine Slassi, Zakaryaa Zarhri, Mohamed Houmad, Abderrahim Ait Raiss, Younes Sbai, Abdallah El Kenz & Abdelilah Benyoussef

  2. Laboratoire des Matériaux Nanotechnologies et Environnement, Département de Chimie, Faculté des Sciences, B.P.1014, Rabat, Morocco

    Maryama Hammi & Siham Echihi

  3. Laboratory of Water and Environment, Faculty of Sciences of El Jadida, BP 20, El Jadida, 24000, Morocco

    Siham Echihi

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  1. Younes Ziat
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  2. Amine Slassi
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Correspondence to Younes Ziat.

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Ziat, Y., Slassi, A., Zarhri, Z. et al. First-Principles Study of Magnetic and Electronic Properties of Fluorine-Doped Sn 0 . 9 8 Mn 0 . 0 2 O 2 System. J Supercond Nov Magn 29, 2979–2985 (2016). https://doi.org/10.1007/s10948-016-3609-9

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  • DOI: https://doi.org/10.1007/s10948-016-3609-9

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