Ab initio-Monte Carlo Studies on Magnetic Properties of Tetragonal L1 0 Ordered 3d/Au Superlattices

Abstract

3d/Au (3d = V, Cr, Mn, Fe, Co, Ni) superlattices with tetragonal L1 0 ordered structure are studied by means of the self-consistent full-potential linearized augmented-plane-wave method under the generalized gradient approximation. It is shown that the ground state magnetic configuration changes from intra-layer antiferromagnetic to ferromagnetic with increasing 3d electron number from VAu to NiAu. Based on a Heisenberg model with exchange parameters extracted from ab initio calculations, Monte Carlo simulations are carried out to study the finite-temperature properties. Curie temperature and Néel temperature are obtained and discussed in connection with the 3d electrons filling.