Spin-polarized first-principles density-functional electronic structure calculations were performed for 73-atoms embedded clusters representing antiferromagnetic RENi2B2C (RE = Pr, Nd, Sm, Gd, Ho, Tm). A substantial difference in the extent of the exchange polarization of the conduction electrons between early and late rare-earth compounds is revealed due to the reduced coupling between RE 4f and 5d electrons with increasing Z. This result is relevant to observed phenomena of coexistence of superconductivity and magnetism in these compounds.
- Rare earth
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Energy Engineering and Power Technology
- Electrical and Electronic Engineering