Magnetic properties of NdCo5NdCo5 and HoCo5HoCo5 from the electronic structure calculations

Electronic structure calculations for RECo5RECo5 (RE=NdRE=Nd, Ho) intermetallics were performed with LSDA and LSDA+ULSDA+U methods and SOC included. Magnetic moments and relative stabilities of ferromagnetic and ferrimagnetic orderings of 4f4f and 3d3d spin sublattices were calculated. For NdCo5NdCo5 LSDA strongly underestimates 4f4f orbital moment. Relative stabilities of ferromagnetic and ferrimagnetic order of 4f4f and 3d3d spin sublattices obtained within LSDA are not correct. LSDA+ULSDA+U significantly improves 4f4f magnetic moment in NdCo5NdCo5 and description of the relative stabilities of ferromagnetic and ferrimagnetic orderings of the 4f4f and the 3d3d spin sublattices for both compounds. The obtained calculated effective exchange fields are compared with that determined in the previous theoretical and experimental studies.