We have systematically studied the effect of Fe co-doped on electronic and magnetic properties of wurtzite gallium nitride (GaN) based on the framework of density functional theory (DFT). It is found that GaN doped with Fe at Ga site is more stable than that at N-site. We calculate the electronic structure of pure and single Fe doped GaN within GGA and GGA + U method and find that Fe doped GaN is a magnetic semiconductor with the total magnetization of 5 μ B . The magnetic coupling between Fe spins in Fe-doped GaN is an antiferromagnetic (AFM) under the super-exchange mechanism.

中文翻译：

---

掺杂铁的GaN的电子和磁性：第一性原理计算

基于密度泛函理论（DFT），我们系统地研究了共掺杂铁对纤锌矿型氮化镓（GaN）的电子和磁性的影响。发现在Ga位点掺杂Fe的GaN比在N位点掺杂的GaN更稳定。我们用GGA和GGA + U方法计算了纯Fe掺杂的GaN的电子结构，发现Fe掺杂的GaN是磁性半导体，总磁化强度为5μB。在超交换机制下，掺杂Fe的GaN中的Fe自旋之间的磁耦合是反铁磁（AFM）。