Core-hole effects on the B K edge in MgB2

B. Jiang, N. Jiang, John Spence

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13 Scopus citations

Abstract

The projected density of states (DOS) for the ground and excited states of boron in MgB2 has been calculated using the augmented plane wave plus local orbital method. The core-hole interaction is found to have a significant effect on the B pxpy states, but has little effect on the more metallic B pz states. The unoccupied B pxpy DOS near the Fermi level decreases as a function of core-hole strength. Comparisons with experimental electron energy loss spectra of the B K edge show that a simulation with half a core hole provides the best approximation to the final states in MgB2.

Original languageEnglish (US)
Pages (from-to)1299-1304
Number of pages6
JournalJournal of Physics Condensed Matter
Volume15
Issue number8
DOIs
StatePublished - Mar 5 2003

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ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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