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    Magnetism in 3d transition metal doped SnO

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    Type
    Article
    Authors
    Albar, Arwa cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2016
    Permanent link to this record
    http://hdl.handle.net/10754/622425
    
    Metadata
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    Abstract
    Using first principles calculations, we investigate the structural and electronic properties of 3d transition metal doped SnO. We examine the stability of different doping sites using formation energy calculations. The magnetic behavior of the dopant atoms is found to be complex because of interplay between strong structural relaxation, spin-lattice coupling, and crystal field splitting. The interaction between dopant atoms is analyzed as a function of their separation, showing that clustering typically counteracts spin polarization. An exception is found for V doping, which thus turns out to be a promising candidate for realizing a magnetic p-type oxide.
    Citation
    Albar A, Schwingenschlögl U (2016) Magnetism in 3d transition metal doped SnO. J Mater Chem C 4: 8947–8952. Available: http://dx.doi.org/10.1039/c6tc03530b.
    Sponsors
    The research reported in this publication was supported by funding from the King Abdullah University of Science and Technology (KAUST).
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Journal of Materials Chemistry C
    DOI
    10.1039/c6tc03530b
    ae974a485f413a2113503eed53cd6c53
    10.1039/c6tc03530b
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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