First-Principles Studies of the Magnetic Properties of hcp Cr in Cr/Cu(111) and Cr/Ru(0001) Superlattices

摘要

Latest first-principles density functional theoretical calculations using the generalized gradient approximation and highly accurate all-eleectron full-potential linearized augmented plane wave method, show that bulk hcp Cr would be a paramagnet and that no ferromagnetic state could be stabilized over a wide range of volume. To understand the recent observation of the weakly ferromagnetic state of Cr in hcp Cr/Ru (0001) Superlattices, the same theoretical calculations have been carried out for the hcp Cr_3/Ru_7 (0001) and hcp Cr_3/fcc Cu_6 (111) Superlattices. The Cr/Ru superlattice is found to be ferromagnetic with a small magnetic moment of ～0.31_(μB)/Cr while in contrast, Cr/Cu superlattice is found to be nonmagnetic.