氮掺杂的金刚石磁性研究

The magnetism study of N-doped diamond

采用第一性原理计算方法研究金刚石中由空位或者N掺杂引起的磁特性.发现-1价和-2价的碳空位能分别产生3μB和2μB的磁矩;-2价的碳空位能够引发长程有序的铁磁耦合状态,而-1价的碳空位更倾向于反铁磁耦合.掺杂N元素能有效地控制空位的荷电状态及相应的磁相互作用,这一结果为在金刚石中实现非过渡族金属掺杂的铁磁性提供了一条新的路径.

We perform the first-principles calculations to investigate the roles of C vacancy and nitrogen impurity in the magnetic properties of diamond. The coupling is ferromagnetic between the C vacancies in -2e charged state, whereas they prefer to interact antiferromagnetically in -e charged state. Substituting C with N atoms can manipulate the charge states of C vacancies and the magnetic interactions between them. Our work offers a possible route toward high Curie temperature ferromagnetism in metal-free diamond.