کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1859907 | 1037387 | 2010 | 5 صفحه PDF | دانلود رایگان |

First-principles calculations are performed to study the electronic structures and magnetic properties of C-doped AlN. Both generalized gradient approximation (GGA) and GGA+UGGA+U calculations show that a substitutional C atom introduces magnetic moment of about 1.0 μB1.0 μB, which comes from the partially occupied 2p orbitals of the C, its first neighboring Al and first neighboring N atoms (GGA) or out-of-plane first and fifth neighboring N atoms (GGA+U)(GGA+U), among which the atomic moment of the C is the biggest. The U correction for the anion-2p states obviously changes the magnetic moment distribution of Al and N atoms and transforms the ground state of C-doped AlN to insulating from half-metallic. The C atoms can induce ferromagnetic ground state with long-range couplings between the moments in C-doped AlN. The ferromagnetic coupling can be explained in terms of the two band coupling model.
Journal: Physics Letters A - Volume 374, Issue 35, 2 August 2010, Pages 3671–3675