Abstract
The density functional theory was employed in order to study the structural, electronic, and magnetic properties of the AlxV1-xN (x=0.25, 0.50, and 0.75) compound in the wurtzite-type structure. The calculations were executed using the method based on pseudopotential, employed exactly as implemented in Quantum ESPRESSO code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. The analysis of the structural properties shows that the lattice constant increases with the concentration of Al atoms, but the functional relations are not linear. The electronic density studies show that the Al0.25V0.75N and Al0.50V0.50N compounds exhibit a half-metallic behavior, while Al0.75V0.25N is metallic. This compound exhibits a ferromagnetic character with a magnetic moment of 2 µβ/atom-V. The ground-state ferromagnetic behavior essentially comes from the polarization of the V-3d that crosses the Fermi level. These compounds are good candidates for potential applications in spintronics and as spin injectors.
Key words: Density functional theory (DFT), half-metallic ferromagnetism, structural and electronic properties.
