KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
KAUST Catalysis Center (KCC)
Computational Physics and Materials Science (CPMS)
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AbstractWe apply first principles calculations to predict the effect of Cr doping on the electronic and magnetic properties of passivated AlN nanowires. We compare the energetics of the possible dopant sites and demonstrate the favorable configuration ferromagnetic ordering. The charge density of the pristine passivated AlN nanowires is used to elucidate the bonding character. Spin density maps demonstrate an induced spin polarization for N atoms next to dopant atoms, though most of the magnetism is carried by the Cr atoms. Cr-doped AlN nanowires turn out to be interesting for spintronic devices. © 2014 the Partner Organisations.
PublisherRoyal Society of Chemistry (RSC)
JournalJournal of Materials Chemistry A