Calculation of magnetic moments and lattice parameters Co-based Heusler alloys with determination of their energy favorable structure

In this work we present results of ab-initio investigation atomic structures and magnetic properties of Cobalt-based full-Heusler compounds with composition Co(2)YZ by using VASP software package. The lattice parameters of Co2FeAl(CFA), Co2FeSi(CFS), Co2FeAl0.5Si0.5(CFAS) Heusler alloys depending on the parameters of convergence are calculated. Investigation of CFA and CFS alloys in B2-type and L2(1)-type structures with determination of their energy efficiency of the formation are carried out. The values of the magnetic moment of CFAS atoms in the bulk and in CFAS/Ag(100)/CFAS multilayer structure taking into account the relaxation effects are determined.