Abstract
We employed density functional theory (DFT) in order to study the electronic and magnetic properties of 1x1-MN/GaN (M = V, Cr, and Mn) multilayers, in the wurtzite-type hexagonal structure. The calculations were carried out using a method based on full-potential linearized augmented plane waves (FP-LAPW), employed exactly as implemented in Wien2k code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. We found that the VN/GaN multilayers exhibited a half-metallic ferromagnetic behavior and all 1x1-MN/GaN (M = V, Cr and Mn) multilayers have magnetic properties with a magnetic moment of 2, 3 and 4 µβ per cell, respectively. Additionally, we found that the magnetic moment/cell multilayers increase linearly with an increase in the atomic number Z of the transition metal. Analysis of the density of states reveals that ferromagnetic behavior of the multilayers can be explained by the strong hybridization between states (V, Cr and Mn)-d and N-pcrossing of the Fermi level. The magnetism in the multilayers essentially comes from the d orbitals of the atoms of V, Cr and Mn.
Key words: DFT, 1x1-MN/GaN (M = V, Cr, and Mn) multilayers, structural and electronic properties.
