First-principles investigations of the atomic structure and magnetic properties of Ni and Co films on Cu substrate

Abstract

Paper considers magnetic properties of the transition metals at nanoscale level, the total energies of the several collinear spin-configurations are calculated by using VASP software package. Energy of the film formation and the magnetic moment values were obtained for trilayer structures Ni/Cu(001)/Ni, Ni/Cu(111)/Ni and Co/Cu(001)/Co as a function of the convergence parameters and taking into account the relaxation effects, and magnetic film thickness. An influence of various Ni atom positions (ontop, bridge, fcc) and additional Cu cap layers on Ni/Cu/Ni system total energy was investigated. The exchange interaction parameters for Co/Cu(001)/Co and Fe/Cr(001)/Fe structures were calculated within a classical Heisenberg model. The finite temperature magnetism of these structures was studied by Monte-Carlo simulations with the use of the exchange interaction parameters obtained from the ab initio results.