Alexey V. Lukoyanov, “Ab initio investigation of the spin-reorientation phase transition in PrCo$_{5-x}$Ni$_x$ ($x = 0$–$5$)”, J. Sib. Fed. Univ. Math. Phys., 2017, Volume 10, Issue 1,Pages 51

Ab initio investigation of the spin-reorientation phase transition in PrCo$_{5-x}$Ni$_x$ ($x = 0$–$5$)

Alexey V. Lukoyanov^ab

^a Institute of Metal Physics UB RAS, Kovalevskaya, 18, Yekaterinburg, 620990, Russia
^b Institute of Physics and Technology, Ural Federal University, Mira, 19, Yekaterinburg, 620002, Russia

Abstract: The series PrCo$_{5-x}$Ni$_x$ ($x = 0$–$5$) 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.

Keywords: strong correlations, LDA+U+SO, spin transition, electronic structure.

UDC: 517.9

Received: 20.08.2016
Received in revised form: 10.10.2016
Accepted: 14.12.2016

Language: English

DOI: 10.17516/1997-1397-2017-10-1-51-54