Ground and excited state properties of rare-earth metals are investigated by means of total energy calculations in the local density approximation using the linearized muffin-tin orbital band structure method. Equilibrium lattice constants, bulk moduli and cohesive energies obtained for the rare-earth series are found to be in good agreement with experimental trends. The localization of the 4f electrons in the rare-earths is discussed and compared with that of the 5f electrons in the actinides. The relation between the structural sequence observed in the rare-earths and d-band occupancy is examined. The 4f excitation energies and intra-atomic Coulomb correlations-obtained by taking the difference in total energy of the appropriate final states-are compared with the results of photoemission and inverse photoemission experiments. A comparison of the localization of the 4f electrons in the rare-earths with that of the 5f electrons in the actinides is presented using additional results obtained for the actinide metals with the same approach.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics