Relative phase and physical properties of CrN/AlN multilayer: A DFT study

Using first principles total-energy calculations within the framework of density functional theory, we studied the relative stability and the structural and electronic properties of multilayer CrN/AlN in the sodium chloride (NaCl), cesium chloride (CsCl), nickel arsenide (NiAs), zinc-blende, and wurtzite structures. The calculations were carried out using the method based on pseudopotentials, employed exactly as implemented in Quantum-ESPRESSO code. Based on total energy minimization, we found that the minimum global energy of CrN/AlN is obtained for the zincblende structure. Additionally, at high pressure our calculations show the possibility of a phase transition from the zincblende to NaCl structure. For the zincblende phase, the density of states analysis reveals that the multilayer exhibits a half-metallic behavior with a magnetic moment of 3.0μ_β/Cr-atom. These properties come essentially from the polarization of Cr-d and N-p states that cross the Fermi level. Due to these properties, the multilayer can potentially be used in the field of spintronics or spin injectors. (paper)