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