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

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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

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Rare Earth Metals
Actinoid Series Elements
Excited states
Ground state
Rare earths
rare earth elements
Actinides
ground state
Electrons
Photoemission
Metals
metals
excitation
electrons
photoelectric emission
Local density approximation
Tin
energy
Excitation energy
Band structure

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Local density total energy description of ground and excited state properties of the rare earth metals. / Min, B. I.; Jansen, H. J F; Oguchi, T.; Freeman, Arthur J.

In: Journal of Magnetism and Magnetic Materials, Vol. 61, No. 1-2, 1986, p. 139-150.

Research output: Contribution to journalArticle

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AB - 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.

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