Local density total energy description of ground and excited state properties of the rare earth metals

B. I. Min, H. J F Jansen, T. Oguchi, Arthur J Freeman

Research output: Contribution to journalArticle

51 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)139-150
Number of pages12
JournalJournal of Magnetism and Magnetic Materials
Volume61
Issue number1-2
DOIs
Publication statusPublished - 1986

ASJC Scopus subject areas

  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Local density total energy description of ground and excited state properties of the rare earth metals'. Together they form a unique fingerprint.

  • Cite this