Multiplet effects in the electronic structure of light rare-earth metals

Contains fulltext : 35623.pdf (publisher's version ) (Open Access)The excited-state properties of the light rare-earth elemental metals praseodymium, neodymium, and samarium are studied within the Hubbard-I formalism. This method describes the multiplets of the rare-earth f shell by an exact diagonalization of the two-body part of the Hamiltonian. Subsequently, the rare-earth ion is embedded in the solid environment by incorporation of the atomic self-energy into a solid Green's function, which is calculated using the local density approximation to density functional theory. After describing the method briefly, a systematic comparison with available photoemission experiments is made, and it is found that all main structures of the experimental spectra are reproduced by the approach, with the exception of the features immediately below the Fermi level which are interpreted as a mark of a mechanism different from an atomiclike multiplet transition