Ab initio calculations of half-metallic ferromagnetism in (VN)1/(AlN)1, (VN)1/(GaN)1 and (VN)1/(InN)1 superlattices

3rd International Meeting for Researchers in Materials and Plasma Technology; 1st Symposium on Nanoscience and Nanotechnology

物理学;材料科学

Espitia Rico, M.J.^1 ; Díaz, J.H.F.^1 ; Ortega López, C.^2

Universidad Distrital Francisco Joséde Caldas, Bogotá, Colombia^1

Universidad de Córdoba, Montería, Colombia^2

关键词: Ab initio calculations;    Density of state;    Electronic and magnetic properties;    Ferromagnetic behaviour;    Generalized gradient approximations;    Half-metallic ferromagnetism;    Pseudopotential method;    Wurtzite structure;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/687/1/012069/pdf
DOI  :  10.1088/1742-6596/687/1/012069

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

We employed density functional theory (DFT) in order to study the electronic and magnetic properties of (VN)1/(AlN)1, (VN)1/(GaN)1and (VN)1/(InN)1superlattices, in the wurtzite structure. The calculations were carried out using the pseudopotential method, employed exactly as implemented in Quantum Espresso code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. We found that the superlattices exhibit a half-metallic ferromagnetic behaviour and all the superlattices have magnetic properties with a magnetic moment of 2μβ/cell. Analysis of the density of states show that ferromagnetic behaviour of the superlattices can be explained by the strong hybridization between states V-d and N-p crossing of the Fermi level. Due these properties the superlattices can be potentially used in the field of spintronics or spin injectors.