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Published on: December 6, 2021
Hydrogen multicenter bond mediated magnetism in Co doped ZnO
M H N Assadi1, Y B Zhang, S Li
1School of Materials Science and Engineering, The University of New South Wales, Sydney, NSW 2052, Australia.
Abstract:
Magnetism in Co doped ZnO (ZnO:Co) is strongly affected by the presence of the ZnO's extrinsic impurities, such as unintentional hydrogen dopants. Our ab initio investigation reveals that in ZnO:Co the formation of substitutional H (H(O)) with four-fold hydrogenic bonds is favored over interstitial hydrogen (H(I)) by 0.4 eV. It is found that H(O) is trapped by Co ions to form highly stable Co-H(O)-Co complexes. H(O) also mediates a strong short-ranged ferromagnetic interaction between Co dopants via short-range exchange interaction which induces room temperature ferromagnetism.
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