Comparison of first-principles methods to extract magnetic parameters in ultra-thin films: Co/Pt(111)

2019

We compare three distinct computational approaches based on first-principles calculations within density functional theory to explore the magnetic exchange and the Dzyaloshinskii-Moriya interactions (DMI) of a Co monolayer on Pt(111), namely, (i) the method of infinitesimal rotations of magnetic moments based on the Korringa-Kohn-Rostoker (KKR) Green function method, (ii) the generalized Bloch theorem applied to spiraling magnetic structures and (iii) supercell calculations with noncollinear magnetic moments, the latter two being based on the full-potential linearized augmented plane wave (FLAPW) method. In particular, we show that the magnetic interaction parameters entering micromagnetic …