First-principles calculation of the magnetocrystalline anisotropy of Co-based thin films

抄録

The search of magnetic thin films possessing the large magnetocrystalline anisotropy (MCA) has raised interest in transition-metal where the strong spin-orbit coupling (SOC) could play the key role. In this study, the MCA of Co-based transition-metal thin films are systematically investigated from first-principles calculations within the generalized gradient approximation by using the full-potential linearized augmented plane wave method. The SOC are treated with the second variation method and the MCA energy is determined by the force theorem, which is defined as the eigenvalue-sum difference for the magnetizations between the perpendicular and in-plane direction. The variations found are discussed generally in terms of the electronic mechanisms with SOC.