Magnetocrystalline anisotropy in YCo5 and LaCo5: A choice of correlation parameters and the relativistic effects

TL;DR

This study investigates how Coulomb correlations and relativistic effects influence the magnetocrystalline anisotropy energy in YCo5 and LaCo5, identifying key parameters and mechanisms responsible for magnetic properties.

Contribution

It introduces a detailed analysis of the dependence of MAE on Coulomb correlations and spin-orbit interaction, providing insights into the origin of magnetic anisotropy in these materials.

Findings

MAE is mainly due to orbital moment anisotropy of Co atoms on the 2c site

Suitable parameters for describing magnetic properties are identified

Relativistic effects depend on Coulomb correlations and are discussed using a generalized virial theorem

Abstract

The dependence of the magnetocrystalline anisotropy energy (MAE) of MCo5 (M = Y, La) on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA + U scheme is investigated. A range of parameters suitable for the satisfactory description of key magnetic properties is determined. The origin of MAE in these materials is mostly related to the large orbital moment anisotropy of Co atoms on the 2c crystallographic site. Dependence of relativistic effects on Coulomb correlations, applicability of the second order perturbation theory for the description of MAE and effective screening of the SO interaction in these systems are discussed using a generalized virial theorem.