Computational calculation of the magnetic properties of MnO/ZnO superlattice
Abstract
First-principle calculations were performed in order to investigate the structural, electronic and magnetic properties of 1x1 MnO/ZnO superlattice in the wurtzite-type structure. The full-potential linearized augmented-plane-wave (FP-LAPW) method was used, as implemented in the WIEN2k computational code. Exchange and correlation effects are treated using the generalized gradient approximation (GGA) of PerdewBurke-Ernzerhof (PBE). The analyze of the structural properties show that the value of the bulk moduli is high, therefore is quite rigid and this feature makes them good candidates for possible application in devices that have to operate at high temperatures, under high power, and in hard coatings. The electronic density studies show that the MnO/ZnO superlattice have a half-metallic behavior with a magnetic spin polarization of 100% and a magnetic moment of 5 µβ/atom-Mn in the ground state. The ferromagnetic state comes from the hybridization of the Mn-3d and O-2p states that cross the Fermi level. This superlattice is a good candidate for spintronic applications.References
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