Multiplet effects in the electronic structure of intermediate-valence compounds

• We present an implementation of the Hubbard-I approximation based on the exact solution of the atomic many-body problem incorporated in a full-potential linear muffin-tin orbital method of density-functional theory. Comparison between calculated and measured x-ray photoemission spectra reveal a good agreement for intermediate valence systems in open crystal structures such as YbInCu4, SmB6, and YbB12. Spectral features of the unoccupied states of SmB6 are predicted.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

crystal structure

density functional theory

electronic structure

Hubbard model

indium compounds

linear muffin-tin orbital method

narrow band gap semiconductors

samarium compounds

X-ray photoelectron spectra

ytterbium compounds

Physics

Fysik

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