First-Principles Electronic Structure Calculation of LaCo₂ in MgCu₂ Structure

Abstract

We have studied the magnetic properties of LaCo₂ in a MgCu₂ structure by first-principles electronic structure calculation. The Korringa–Kohn–Rostoker method is utilized to evaluate the spin-moment dependence of total energy at zero temperature. When the external magnetic field is zero, the ground state has no net spin as determined by local-spin density approximation (LSDA). The obtained result is the same when the energy functional of a generalized gradient approximation is used. The fixed spin moment method, which successfully confirms the metamagnetic transition of YCo₂ in LSDA, is applied to LaCo₂. Our calculation suggests the occurrence of metamagnetic transition in LaCo₂.