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

Xuejing Zhang, Wenbo Mi, Zaibing Guo, Yingchun Cheng, Guifeng Chen, Haili Bai

Research output: Contribution to journalArticlepeer-review

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. 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.
Original languageEnglish (US)
Pages (from-to)1180-1184
Number of pages5
JournalRSC Adv.
Volume4
Issue number3
DOIs
StatePublished - 2014

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

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