KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/622425
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AbstractUsing 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.
CitationAlbar 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.
SponsorsThe research reported in this publication was supported by funding from the King Abdullah University of Science and Technology (KAUST).
PublisherRoyal Society of Chemistry (RSC)
JournalJournal of Materials Chemistry C