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

Handle URI:
http://hdl.handle.net/10754/563164
Title:
Role of anion doping on electronic structure and magnetism of GdN by first principles calculations
Authors:
Zhang, Xuejing; Mi, Wenbo; Guo, Zaibing; Cheng, Yingchun; Chen, Guifeng; Bai, Haili
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Core Labs
Publisher:
Royal Society of Chemistry (RSC)
Journal:
RSC Adv.
Issue Date:
2014
DOI:
10.1039/c3ra43998d
Type:
Article
ISSN:
20462069
Sponsors:
This 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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorZhang, Xuejingen
dc.contributor.authorMi, Wenboen
dc.contributor.authorGuo, Zaibingen
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorChen, Guifengen
dc.contributor.authorBai, Hailien
dc.date.accessioned2015-08-03T11:37:15Zen
dc.date.available2015-08-03T11:37:15Zen
dc.date.issued2014en
dc.identifier.issn20462069en
dc.identifier.doi10.1039/c3ra43998den
dc.identifier.urihttp://hdl.handle.net/10754/563164en
dc.description.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.en
dc.description.sponsorshipThis 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.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleRole of anion doping on electronic structure and magnetism of GdN by first principles calculationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentCore Labsen
dc.identifier.journalRSC Adv.en
dc.contributor.institutionTianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Institute of Advanced Materials Physics, Tianjin University, Tianjin 300072, Chinaen
dc.contributor.institutionSchool of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, Chinaen
kaust.authorGuo, Zaibingen
kaust.authorCheng, Yingchunen
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