Abstract
The itinerant ferromagnetic behavior of LuCo 3 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 3 d states (mostly the d xz / d yz orbital character), which can provide the instability in the 3 d -electron subsystem under certain external conditions. The band structure of LuCo 3 and the related mechanism of the spin transition have been discussed in detail. • The electronic structure and magnetic properties of LuCo 3 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 R Co 3 has been proposed.
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