Research of the structural and electronic properties of VN/AlN/VN and AlN/VN/AlN based on DFT calculation

Abstract

We investigated the structural, electronic, and magnetic properties of AlN/VN/AlN and VN/AlN/VN interlayers in the wurtzite structure, via first-principles calculations using the psuedopotential method within density functional theory (DFT) as implemented in the Quantum ESPRESSO code. The total energy calculation showed that the VN/AlN/VN interlayer is energetically more favorable than the AlN/VN/AlN one. Analysis of the density of states showed that the interlayers exhibit a metallic behavior that essentially comes from the hybridization and polarization of states V-d and N-p across the Fermi level. The interlayers exhibit magnetic properties, with a magnetic moment of 4μβ/cell. Due to these properties, the superlattices can potentially be used in the field of spintronics.