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

[摘要] 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.

[发布机构] Universidad Distrital Francisco José de Caldas, Bogotá, Colombia^1;Universidad Nacional de Colombia, Bogotá, Colombia^2

[效力级别] 化学

[关键词] Density of state;DFT calculation;Metallic behaviors;Psuedopotential method;Structural and electronic properties;Total energy calculation;Via first;Wurtzite structure