First-principles Calculation of Magnetocrystalline Anisotropy of Y(Co,Fe,Ni,Cu)$_5$ Based on Full-potential KKR Green's Function Method

TL;DR

This study uses first-principles calculations to analyze how substituting elements in YCo5 affects its magnetocrystalline anisotropy, providing insights for optimizing permanent magnet materials.

Contribution

It applies the full-potential KKR Green's function method with CPA to systematically evaluate the anisotropy in doped YCo5 compounds, revealing trends and potential enhancements.

Findings

YFe3Co2 exhibits higher anisotropy than YCo5.

Nickel doping decreases anisotropy and magnetization.

The anisotropy field at certain doping levels rivals YCo5.

Abstract

The performance of permanent magnets YCo$_5$ can be improved by replacing cobalt with other elements, such as iron, copper, and nickel. In order to determine its optimum composition, it is necessary to perform systematic theoretical calculations in a consistent framework. In this study, we calculated the magnetocrystalline anisotropy constant $K_{\rm u}$ of Y(Co$_{1-x-y}$Fe$_{x}$Cu$_{y}$)$_3$(Co$_{1-z}$Ni$_{z}$)$_2$ on the basis of the full-potential Korringa-Kohn-Rostoker Green's function method in conjunction with the coherent potential approximation. The calculated $K_{\rm u}$ of YCo$_5$ was smaller than the experimental value because of a missing enhancement due to orbital polarization. Although the value of $K_{\rm u}$ of Y(Co$_{1-x-y}$Fe$_{x}$Cu$_{y}$)$_3$(Co$_{1-z}$Ni$_{z}$)$_2$ was systematically underestimated compared to their experimental counterparts, the doping effect can be analyzed within a consistent framework. The results have shown that YFe$_3$Co$_2$ has much higher $K_{\rm u}=5.00$ MJ/m$^3$ than pristine YCo$_5$ ($K_{\rm u}=1.82$ MJ/m$^3$), and that nickel as a stabilization element decreases $K_{\rm u}$ and magnetization in YFe$_3$(Co$_{1-z}$Ni$_z$)$_2$. However, the anisotropy field of $z\sim0.5$ can compete with the value of YCo$_5$.