Magnetic map of MnPd overlayers on Co(001) and Co(111): Ab initio studies

First-principle band structure calculations on (Mn0.5Pd0.5)(n)/Co(001) and MnxPd1-x/Co(111) systems are carried out by a plane wave self consistent field (PWscf) method, where a generalized gradient correction for exchange-correlation potential is taken into account. For the Mn0.5Pd0.5 monolayer on Co(001), magnetic moments per surface atom of 4.23 mu(B) and 0.34 mu(B) are obtained for Mn and Pd, respectively, and a ripple is shown at the surface plane. Those magnetic moments are aligned parallel to the total moment of Co(001). A MnPd layered antiferromagnetic sequence with a ferromagnetic coupling between Mn (Pd) atoms at the interface and Co film is obtained for (Mn0.5Pd0.5)(n)/Co(001), n = 1-3, associated with a Pd outward buckling at the surface layer. Investigations of MnxPd1-x monolayer on Co(111) have shown that the crystallographic orientation does not modify significantly neither the magnetic moments of Mn and Pd atoms nor their ferromagnetic coupling with the Co(111) substrate, except for x = 0.50 and 0.75, where the Mn sub-lattice presents an antiferromagnetic coupling leading to a quenching of the Pd magnetic moment. A corrugation surface is also shown. The correlation is made between the electronic structure and the magnetic properties, by comparing filled with partially filled components (Pd, Mn, and Co) d-bands. (C) 2013 Elsevier B.V. All rights reserved.