First-principles study on ferromagnetism in C-doped AlN
- Resource Type
- Authors
- Yu Yan; Qing Zhan; Hongxia Wang; Kai Li; Hanmin Jin; Xiaobo Du
- Source
- Physics Letters A. 374:3671-3675
- Subject
- Coupling
Physics
Condensed matter physics
Magnetic moment
Doping
General Physics and Astronomy
Condensed Matter::Materials Science
Atomic orbital
Ferromagnetism
Atom
Moment (physics)
Physics::Atomic and Molecular Clusters
Condensed Matter::Strongly Correlated Electrons
Ground state
- Language
- ISSN
- 0375-9601
First-principles calculations are performed to study the electronic structures and magnetic properties of C-doped AlN. Both generalized gradient approximation (GGA) and GGA + U calculations show that a substitutional C atom introduces magnetic moment of about 1.0 μ B , 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 ) , 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.