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Magnetic order in ErCo5 and TmCo5 from electronic structure calculations

Electronic structure calculations for the intermetallic compounds ErCo5 and TmCo5 were performed within LSDA and LSDA+U approaches. It was found that LSDA gives poor results regarding 4f magnetic moments and the type of magnetic order in the ground state. LSDA+U gives considerable improvement in the descriptions of the abovementioned magnetic properties. Theoretically obtained 4f magnetic moments and effective exchange fields which are related to the relative stabilities of ferrimagnetic and ferromagnetic configurations are compared with the experimental data. A set of values of Coulomb parameter U4f was employed in the calculations, and the corresponding results indicated its influence on the agreement between theoretical and experimental data.

Magnetically ordered material ; Rare earth intermetallic ; DFT calculation

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