First Principles Study on the Effects of Cu Doping on the Magnetic Moment and Electronic Properties of V-Doped ZnO

The CASTEP program was used to study the effects of Cu on the structure, magnetic moment and electronic properties of V-doped ZnO. The calculated enthalpies showed that the Cu atoms were inclined to stay near the V atoms. Cu neutralized the delocalized electrons in V-doped ZnO. Cu also suppressed th...

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Bibliographic Details
Published in:Journal of superconductivity and novel magnetism 2014-08, Vol.27 (8), p.1945-1950
Main Authors: Wan, Zhen-Zhu, Wan, Xin-Long, Liu, Jiang-Ping, Wang, Qing-Bo
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Condensed Matter Physics
Copper
Dilution
Electronic properties
Magnetic Materials
Magnetic moment
Magnetic semiconductors
Magnetism
Mathematical analysis
Original Paper
Physics
Physics and Astronomy
Strongly Correlated Systems
Superconductivity
Zinc oxide
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Summary:The CASTEP program was used to study the effects of Cu on the structure, magnetic moment and electronic properties of V-doped ZnO. The calculated enthalpies showed that the Cu atoms were inclined to stay near the V atoms. Cu neutralized the delocalized electrons in V-doped ZnO. Cu also suppressed the magnetic moments of Zn and O more than those of the V ions. The different amounts of suppression caused the moments to concentrate on the V atoms. The magnetic moments decreased in Cu and V co-doped ZnO. The suppressions of the magnetic moments and concentrations of the Cu atoms were verified with density of states calculations. The states showed that Cu increased the conduction in V-doped ZnO. The calculated spin isospheres showed that Cu improved the concentration of the magnetic moments on the V sites. The improved concentration enhanced the performance of diluted magnetic semiconductors based on V-doped ZnO. These results help in understanding the role of Cu in V-doped ZnO. They also provide a reference for preparing diluted magnetic semiconductors based on V-doped ZnO
ISSN:1557-1939
1557-1947
DOI:10.1007/s10948-014-2565-5