材料期刊网

The magnetism and the electronic structures of Ti-doped AlN are studied by the first-principles calculations. It is found that Ti prefers to substitute Al site in AlN host, and this doped configuration favors the ferromagnetic ground state. The magnetic moment of the supercell containing single Ti(Al) is 1.00 mu B. Electronic structures suggest magnetic moments mainly come from the doped Ti atom, Ti-doped AlN is n-type ferromagnetic semiconductor and the ferromagnetism can be explained by double-exchange mechanism. For O and Ti co-doped AlN, calculations show O(N) defect would induce magnetic moments increasing and change Ti-doped AlN from semiconductor to metal. Crown Copyright (C) 2009 Published by Elsevier B. V. All rights reserved.