Publication

Origin of weak magnetism in compounds with cubic laves structure

Torun, E., Janner, A. & de Groot, R. A., 17-Feb-2016, In : Journal of Physics-Condensed Matter. 28, 6, 6 p., 065501.

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DOI

  • E. Torun
  • A. Janner
  • R. A. de Groot

The origin of the weak itinerant magnetism in materials such as TiBe2 and ZrZn2 is investigated. The huge peak in the density of states at the Fermi energy is attributed to a special symmetry of the C15 structure: no crystal field splitting of the d levels occurs in the case of coordination by spherical ligands. Crystal field splitting is also investigated for the f orbitals in C15 structures such as PuZn2 and ThMg2. It is observed that the situation in f levels is more complicated than the d levels because the characteristics of the crystal field splitting for f levels does not only depend on the the local point symmetry of the compounds.

Original languageEnglish
Article number065501
Number of pages6
JournalJournal of Physics-Condensed Matter
Volume28
Issue number6
Publication statusPublished - 17-Feb-2016

    Keywords

  • weak magnetism, electronic structure, crystal field theory, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, BASIS-SET, ZRZN2, FERROMAGNETISM, TIBE2, ALLOYS, INVAR, PHASE

ID: 65910348