Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co

Abstract

Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the spin moments, a spurious anisotropy in the standard mapping procedure is shown to occur provided by bilinear-like contributions of high order spin interactions. The evaluation of this anisotropy gives a hint on the strength of non-bilinear terms characterizing the system under investigation.

11 pages, 1 figure

References in corpus (4)

• First-principles prediction of high Curie temperature for ferromagnetic bcc-Co and bcc-FeCo alloys and its relevance to tunneling magnetoresistance
• Calculations of Magnetic Exchange Interactions in Mott--Hubbard Systems
• Dynamical magnetic excitations of nanostructures from first-principles
• Fe clusters on Ni and Cu: size and shape dependence of the spin moment