科研之友
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摘要
Based on first principle calculation, we have Studied the electronic and magnetic properties of anatase TiO2 with N dopant. We find that N dopant can induce a magnetic moment of about 1 mu(B) per N-dopant. The magnetic moment mainly comes from p orbital of N which Substitutes the 0 atom. We also Study the magnetic interactions between two N impurities by calculating five different N-N distance anatase structures. The result show that N impurities tend to couple antiferromagnetically.
- 出版日期2008-8
- 单位北京大学
