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Magnetic properties of NdCo5 and HoCo5 from the electronic structure calculations

Electronic structure calculations for RECo5 (RE = Nd, Ho)intermetallics were performed with LSDA and LSDA + U methods and SOC included. Magnetic moments and relative stabilities of ferromagnetic and ferrimagnetic orderings of 4f and 3d spin sublattices were calculated.For NdCo5 LSDA strongly underestimates 4f orbital moment. Relative stabilities of ferromagnetic and ferrimagnetic order of 4f and 3d spin sublattices obtained within LSDA are not correct.LSDA + U significantly improves 4f magnetic moment in NdCo5 and description of the relative stabilities of ferromagnetic and ferrimagnetic orderings of the 4f and the 3d spin sublattices for both compounds. The obtained calculated effective exchangefields are compared with that determined in the previous theoretical and experimental studies.

Magnetically ordered materials; Rare earth intermetallics; DFT calculations

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