Type
ArticleAuthors
Albar, Arwa
Schwingenschlögl, Udo

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2016Permanent link to this record
http://hdl.handle.net/10754/622425
Metadata
Show full item recordAbstract
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 Cae974a485f413a2113503eed53cd6c53
10.1039/c6tc03530b