研究目的
To investigate the effects of Ag doping and Zn or O vacancy on the magnetism of ZnO using the first-principles generalized gradient approximation + U (GGA+U) method of density functional theory.
研究成果
The system where Ag doping and Zn vacancy coexisted in ZnO could achieve room-temperature ferromagnetism, which is advantageous for the application in dilute magnetic semiconductors. The doping systems of interstitial Ag and Zn vacancy were magnetic, although the magnetism was relatively weak, thus rendering such systems inapplicable.
研究不足
The study focused on the theoretical calculation of the effects of Ag doping and point defects on the magnetism of ZnO. Experimental validation of the theoretical predictions was not conducted.
1：Experimental Design and Method Selection:
The study employed the first-principles generalized gradient approximation + U (GGA+U) method of density functional theory for geometry optimization and energy calculation.
2：Sample Selection and Data Sources:
The study built 28 supercell models including an undoped Zn16O16 supercell, a Zn15AgO16 supercell model with Ag replacing Zn, a Zn16AgiO16 supercell model with one interstitial Ag centered at (0.5, 0.5, 0.5), and a Zn14AgAgiO16 supercell model where Ag replacing Zn and one interstitial Ag coexist.
3：5, 5, 5), and a Zn14AgAgiO16 supercell model where Ag replacing Zn and one interstitial Ag coexist.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: The study used the CASTEP (MS8.0) software for calculations.
4：0) software for calculations.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: The models were geometrically optimized to obtain the most stable doping systems with different doping methods. Energy calculations were performed, and the results were analyzed and discussed.
5：Data Analysis Methods:
The study analyzed the electronic structure and net magnetic moment of the doping systems.
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