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

Abstract The origin of magnetocrystalline anisotropic energy (MAE) guided by spin–orbit coupling in the L1 0 -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 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:mi>λ</mml:mi> <mml:mo>∼</mml:mo> <mml:msup> <mml:mn>10</mml:mn> <mml:mrow> <mml:mo>−</mml:mo> <mml:mn>4</mml:mn> </mml:mrow> </mml:msup> </mml:mrow> </mml:math> –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 ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:mi>λ</mml:mi> <mml:mo>∼</mml:mo> <mml:msup> <mml:mn>10</mml:mn> <mml:mrow> <mml:mo>−</mml:mo> <mml:mn>5</mml:mn> </mml:mrow> </mml:msup> </mml:mrow> </mml:math> ). 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.