Site-selective spin transition in LuCo3

• Published in: The Journal of physics and chemistry of solids Vol. 163; p. 110552
• Main Authors: Radzivonchik, D.I., Neznakhin, D.S., Lukoyanov, A.V.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01-04-2022
• Subjects: Electronic instability; High-spin state; Low-spin state; Site-selective spin transition; Low-spin state; Site-selective spin transition; Electronic instability; High-spin state
• ISSN: 0022-3697; 1879-2553
• DOI: 10.1016/j.jpcs.2021.110552

The itinerant ferromagnetic behavior of LuCo3 exhibits a field-induced phase transition from a low-spin to high-spin state. We have considered this transition in detail using a first-principles approach based on density functional theory. We have found that the transition exhibits Co site-selective behavior and can be associated with two features in the majority spin density of the Co 3d states (mostly the dxz/dyz orbital character), which can provide the instability in the 3d-electron subsystem under certain external conditions. The band structure of LuCo3 and the related mechanism of the spin transition have been discussed in detail.
•The electronic structure and magnetic properties of LuCo3 have been investigated.•The LS-HS state transition occurs with the change in the unit cell volume.•The spin transition exhibits Co site-selective behavior.•The spin transition may be associated with the experimental magnetic transition.•A new explanation of the two magnetic transitions in RCo3 has been proposed.