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The series PrCo5−xNix (x = 0-5) was investigated within the LDA+U+SO method taking into account strong correlations and spin-orbit coupling in Pr-4f, as well as in Ni(Co)-3d states. We give a detailed description of total energies, electronic structure and magnetic moments directions and values for all ions and concentrations considered. It was obtained that the system pass through a continuous spin transition from planar ab to the c axis directions of the Pr ion in agreement with experiments.

Ab Initio Investigation of the Spin-Reorientation Phase Transition in PrCo₅₋ₓNiₓ (x = 0-5)