کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1799737 | 1524866 | 2014 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Effect of oxygen and zinc vacancies in ferromagnetic C-doped ZnO: Density-functional calculations Effect of oxygen and zinc vacancies in ferromagnetic C-doped ZnO: Density-functional calculations](/preview/png/1799737.png)
• Both the GGA+U and hybrid functional calculations show that two neighboring substitutional C impurities prefer to form nonmagnetic C2 dimer.
• Both oxygen and zinc vacancies suppress the ferromagnetism in C-doped ZnO.
• Zinc vacancy can even result in antiferromagnetic coupling among C impurities.
The electronic and magnetic properties of pristine and defective ZnO solids, with some O atoms substituted by C, are investigated based on density functional theory. We reveal using the GGA+U and hybrid functional calculations that two neighboring substitutional C impurities prefer to form nonmagnetic C2 dimer. Moreover, our calculations show that both oxygen and zinc vacancies suppress the ferromagnetism in C-doped ZnO and zinc vacancy can even result in antiferromagnetic coupling among C impurities, elucidating the recent experiments.
Journal: Journal of Magnetism and Magnetic Materials - Volume 354, March 2014, Pages 257–261