Role of anion doping on electronic structure and magnetism of GdN by first principles calculations
KAUST DepartmentAdvanced Nanofabrication and Thin Film Core Lab
Physical Sciences and Engineering (PSE) Division
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AbstractWe 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. GdN 1-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. © 2014 The Royal Society of Chemistry.
SponsorsThis work was supported by the National Natural Foundation of China (51172126), Key Project of Natural Foundation of Tianjin City (12JCZDJC27100), Program for New Century Excellent Talents in University (NCET-13-0409) and Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry.
PublisherRoyal Society of Chemistry (RSC)