Magnetic properties of DyCo5 and TbCo5 intermetallics from the electronic structure calculations

LSDA and LSDA+ULSDA+U calculations, with spin–orbit coupling (SOC) included, were performed for DyCo5 and TbCo5 intermetallic compounds. In the case of magnetic moments, LSDA-SOCLSDA-SOC calculations give results in good agreement with the experimental data. However, LSDA has shown to be unable to predict relative stabilities of ferromagnetic and ferrimagnetic configurations of the 4f4f and 3d3d spin sublattices giving the wrong result that the ferromagnetic configuration is more stable. LSDA+ULSDA+U method cures this problem and gives correct result. Additionally, within the accuracy of available experimental data, the corresponding effective exchange fields are in reasonable agreement with experiment.

Differences between total energies of ferromagnetic and ferrimagnetic configurations in DyCo5 together with the corresponding exchange fields vs. the U4fU4f parameter.Figure optionsDownload full-size imageDownload as PowerPoint slide