Magnetic and electronic properties of Cu1-xFexO from first principles calculations
Type
ArticleKAUST Department
Physical Science and Engineering (PSE) DivisionDate
2013Permanent link to this record
http://hdl.handle.net/10754/562482
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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.Citation
Yang, H., Cheng, Y., Chen, G., Mi, W., & Bai, H. (2013). Magnetic and electronic properties of Cu1−xFexO from first principles calculations. RSC Advances, 3(13), 4447. doi:10.1039/c3ra22707cSponsors
This work was supported by the National Natural Foundation of China (51172126) and the Key Project of Natural Foundation of Tianjin City (12JCZDJC27100).Publisher
Royal Society of Chemistry (RSC)Journal
RSC Advancesae974a485f413a2113503eed53cd6c53
10.1039/c3ra22707c