Journal of Siberian Federal University. Mathematics & Physics: Ab Initio Investigation of the Spin-Reorientation Phase Transition in PrCo₅₋ₓNiₓ (x = 0-5)

Journal of Siberian Federal University. Mathematics & Physics / Ab Initio Investigation of the Spin-Reorientation Phase Transition in PrCo₅₋ₓNiₓ (x = 0-5)

Issue: Journal of Siberian Federal University. Mathematics & Physics. 2017 10 (1)
Authors: Lukoyanov, Alexey V.
Contact information: Lukoyanov, Alexey V.: Institute of Metal Physics UB RAS Kovalevskaya, 18, Yekaterinburg, 620990 Institute of Physics and Technology Ural Federal University Mira, 19, Yekaterinburg, 620002 Russia;
Keywords: strong correlations; LDA+U+SO; spin transition; electronic structure; LDA+U+SO
Abstract: 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
Pages: 51–54
Paper at repository of SibFU: https://elib.sfu-kras.ru/handle/2311/30293