On the Site-Decomposition of Magnetocrystalline Anisotropy Energy Using Ome-Electron Eigenstates

[摘要] We discuss two di erent schemes for decomposing the magnetocrystalline anisotropy energy into atomic site-speci c contributions, and show that one of these, which uses projected single-particle states, is inherently ill-de ned in practical applications. We therefore argue that the other decomposition scheme, involving ground state matrix elements of the spin-orbit operator, is preferable for the numerical prediction of one-site contributions to the anisotropy.

[发布日期] 2015-10-26

[学科分类] 凝聚态物理