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

Abstract

LSDA and LSDA + U calculations, with spin-orbit coupling (SOC) included, were performed for DyCo5 and TbCo5 intermetallic compounds. In the case of magnetic moments, LSDA - 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 4 f and 3 d spin sublattices giving the wrong result that the ferromagnetic configuration is more stable. LSDA + 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. © 2006 Elsevier Inc. All rights reserved.