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Electronic Structure of CeRh3B2:A Large f-f Direct Mixing System

The standard self-consistent APW band calculations for LaRh 3 B 2 and CeRh 3 B 2 , which crystallize in the hexagonal CeCo 3 B 2 type structure, have been done using the local density approximation. Among the 4 f states, the magnetic quantum number l z =0 state has the large mixing with the conduction bands and thus is the ground state of the crystal field. For CeRh 3 B 2 , the band calculation, in which the orbital degeneracy of 4 f states is lifted by introducing the l z dependent pseudo-potential, is also done for the ferromagnetic alignment of the 4 f state with l z =0. Results show that, due to the large ( f f σ), this 4 f state has strong dispersion along the c -direction creating 4 f holes on the \(\varGamma\)- M - K plane in the Brillouin zone. This 4 f hole formation is the origin of the anomalous magnetic properties and various anomalous properties are explained consistently on this model.