Magnetic and electronic properties of Cu1-xFexO from first principles calculations

Handle URI:
http://hdl.handle.net/10754/562482
Title:
Magnetic and electronic properties of Cu1-xFexO from first principles calculations
Authors:
Yang, Hua; Cheng, Yingchun; Chen, Guifeng; Mi, Wenbo; Bai, Haili
Abstract:
Magnetic and electronic properties of Cu1-xFexO systems with x = 6.25% and 12.5% have been investigated using first principles calculations. The ground state of CuO is an antiferromagnetic insulator. At x = 6.25%, Cu1-xFexO systems with Fe on 2 and 4 substitution positions are half-metallic due to the strong hybridization among Fe, the nearest O and Cu atoms, which may come from the double exchange coupling between Fe2+-O2--Cu2+. At x = 12.5%, Cu 1-xFexO system with Fe on 9-11 position has a strong spin polarization near the Fermi level and the system energy is lowest when the doped two Fe atoms form ferromagnetic configuration. This indicates the two doped Fe atoms prefer to form ferromagnetic configuration in Fe2+-O 2--Cu2+-O2--Fe2+ chains. While in the Fe on 7-11 position, the spin-down Fe-11 3d states have a large spin polarization near the Fermi level when the two doped Fe atoms form antiferromagnetic configuration. It is concluded that the transition metal doping can modify the magnetism and electronic structures of Cu 1-xFexO systems. This journal is © The Royal Society of Chemistry 2013.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Publisher:
Royal Society of Chemistry (RSC)
Journal:
RSC Advances
Issue Date:
2013
DOI:
10.1039/c3ra22707c
Type:
Article
ISSN:
20462069
Sponsors:
This work was supported by the National Natural Foundation of China (51172126) and the Key Project of Natural Foundation of Tianjin City (12JCZDJC27100).
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorYang, Huaen
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorChen, Guifengen
dc.contributor.authorMi, Wenboen
dc.contributor.authorBai, Hailien
dc.date.accessioned2015-08-03T10:39:46Zen
dc.date.available2015-08-03T10:39:46Zen
dc.date.issued2013en
dc.identifier.issn20462069en
dc.identifier.doi10.1039/c3ra22707cen
dc.identifier.urihttp://hdl.handle.net/10754/562482en
dc.description.abstractMagnetic and electronic properties of Cu1-xFexO systems with x = 6.25% and 12.5% have been investigated using first principles calculations. The ground state of CuO is an antiferromagnetic insulator. At x = 6.25%, Cu1-xFexO systems with Fe on 2 and 4 substitution positions are half-metallic due to the strong hybridization among Fe, the nearest O and Cu atoms, which may come from the double exchange coupling between Fe2+-O2--Cu2+. At x = 12.5%, Cu 1-xFexO system with Fe on 9-11 position has a strong spin polarization near the Fermi level and the system energy is lowest when the doped two Fe atoms form ferromagnetic configuration. This indicates the two doped Fe atoms prefer to form ferromagnetic configuration in Fe2+-O 2--Cu2+-O2--Fe2+ chains. While in the Fe on 7-11 position, the spin-down Fe-11 3d states have a large spin polarization near the Fermi level when the two doped Fe atoms form antiferromagnetic configuration. It is concluded that the transition metal doping can modify the magnetism and electronic structures of Cu 1-xFexO systems. This journal is © The Royal Society of Chemistry 2013.en
dc.description.sponsorshipThis work was supported by the National Natural Foundation of China (51172126) and the Key Project of Natural Foundation of Tianjin City (12JCZDJC27100).en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleMagnetic and electronic properties of Cu1-xFexO from first principles calculationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalRSC Advancesen
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.authorCheng, Yingchunen
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