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Role of anion doping on electronic structure and magnetism of GdN by first principles calculations
X. J. Zhang,W. B. Mi,Z. B. Guo,Y. C. Cheng,G. F. Chen,H. L. Bai
RSC Advances Pub Date : 10/14/2013 00:00:00 , DOI:10.1039/C3RA43998D
Abstract

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.

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