1. Tailoring the structural and magnetic properties of Cu-doped ZnO by ±bc-axis pressure.
- Author
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Chen Ji-Pei, Zhang Fei, Wu Hao, Qin Ming-Hui, Zeng Min, Gong Ji-Jun, Gao Xing-Sen, and Liu Jun-Ming
- Subjects
DILUTED magnetic semiconductors ,ZINC oxide ,SEMICONDUCTOR doping ,FERROMAGNETISM ,CONDUCTION electrons ,ANTIFERROMAGNETIC materials ,DENSITY functional theory ,AXIOMS - Abstract
The structural and magnetic properties of the Cu-doped ZnO (ZnO:Cu) under c-axis pressure were studied using first-principle calculations. It was found that the ZnO:Cu undergoes a structural transition from Wurtzite to Graphite-like structure at a c-axis pressure of 7–8 GPa. This is accompanied by an apparent loss of ferromagnetic stability, indicating a magnetic transformation from a ferromagnetic state to a paramagnetic-like state. Further studies revealed that the magnetic instability is closely related to the variation in crystalline field originated from the structural transition, which is in association with the overlapping of spin–charge density between the Cu
2+ and adjacent O2- . [ABSTRACT FROM AUTHOR]- Published
- 2015
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