Large magnetocrystalline anisotropic energy and its impact on magnetostriction of L10-FePt

Abstract

Abstract The origin of magnetocrystalline anisotropic energy (MAE) guided by spin–orbit coupling in the L10-FePt alloy was analyzed. Correlation of MAE with the calculated magnetoelastic constants in the single and polycrystal model was determined by means of first-principles calculations using density functional theory (DFT). More specifically, a systematic analysis of the large MAE and magnetostriction coefficients (λ’s) were done by means of post-processing of eigenvalues (orbital energies) and eigenfunctions (orbital occupancies). Our numerical analysis includes the convolution of the projected wave-function (density of states) of each orbital of the Fe and Pt sub-lattices into their orbital energies, which in principle should be valid for any solid regardless of the strength of the MAE. The determined anisotropic magnetostriction coefficients are of the λ ∼ 10 − 4 –10–3 order for several crystallographic directions; which is in accord to the known experimental data. However, the polycrystalline model based on the uniform stress approximation leads to a decrease of the λ by two orders in the overall magnetostrictive behavior ( λ ∼ 10 − 5 ). Such a large difference is not unexpected as the magnetostriction for polycrystalline FePt thin films were recorded as very low, thus validating the robustness of the current theoretical proposition of analyzing MAE.