Different Behavior Ferromagnetic of Ti-doped AlN and GaN in Cubic Phase

摘要

In this paper we carry out computational calculations using pseudopotential method within density functional theory and employing computational Quantum ESPRESO package, for study the magnetic behavior of Al_(0.9375)Ti_(0.0625)N and Ga_(0.9375)Ti_(0.0625)N compounds in zincblende phase. The density states calculation show that the two compounds have a ferromagnetic behavior, being the Al_(0.9375)Ti_(0.0625)N metallic with a magnetic moment of 0.85 μ_β/cell, while the Ga_(0.9375)Ti_(0.0625)N is half-metallic with a magnetic moment of 1.0 μ_β/cell. The magnetic properties come from of the hybridization and polarization of 3d-Ti and 2p-N orbitals. Being of main contribution of 3d-Ti states.