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Role of anion doping on electronic structure and magnetism of GdN by first principles calculations

Author:
Zhang, X. J.  Mi, W. B.  Guo, Z. B.  Cheng, Y. C.  Chen, G. F.  Bai, H. L.  


Journal:
RSC ADVANCES


Issue Date:
2014


Abstract(summary):

We have investigated the electronic structure and magnetism of anion doped GdN1-yXy (X = B, C, O, F, P, S and As) systems by first-principles calculations based on density functional theory. GdN1-yXy systems doped by O, C, F, P, and S atoms are more stable than those doped by B and As atoms because of relatively high binding energies. The anion doping and the N defect states modify the density of states at the Fermi level, resulting in a decrease in spin polarization and a slight increase in the magnetic moment at the Gd and N sites.


Page:
1180---1184


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