Defect induced d0 ferromagnetism in a ZnO grain boundary
作者： Iman S Roqan , Udo Schwingenschloegl , Sasikala Devi Assa Aravindh
DOI: 10.1063/1.4936659
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摘要: Several experimental studies have referred to the grain boundary (GB) defect as origin of ferromagnetism in zinc oxide (ZnO). However, mechanism this hypothesis has never been confirmed. Present study investigates atomic structure and effect point defects a ZnO GB using generalized gradient approximation+U approximation. The relaxed possesses large periodicity channels with 8 10 numbered atoms having 4 3 fold coordination. Zn vacancy (V(Zn)) shows tendency be attracted GB, relative bulk-like region. Although no magnetization is obtained from defect-free V(Zn) induces spin polarization 0.68 μ(B)/atom O sites at GB. Ferromagnetic exchange energy >150 eV by increasing concentration injection holes into system. Electronic analysis indicates that without external dopants originates 2p orbitals, common feature d(0) semiconductors.
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