First principles study of the electronic structures of erbium silicides with non-frozen 4f treatment

C. L. Ma, S. Picozzi, X. Wang and Z. Q. Yang ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2007, vol. 59, issue 3, 297-303

Abstract: The electronic structures (especially 4f states) of hexagonal and tetragonal erbium silicides are investigated within density functional theory. Contrary to previous theoretical studies on these compounds, Er 4f electrons are treated as valence state electrons, explicitly taking into account the on-site Coulomb interactions. Total energy calculations show that the relaxed hexagonal ErSi 1.7 is more stable than the tetragonal structure, consistently with related experimental observations. The calculated total density of states of the hexagonal ErSi 1.7 agrees well with the experimental valence-band spectrum in a wide energy range from 0 to 12 eV below the Fermi level. In addition, our study indicates that the occupied 4f states in erbium silicides can also locate in the energy range of 0–4.0 eV below the Fermi energy, much different from the prediction of the previously adopted Er ion model. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Keywords: 71.15.Mb Density functional theory; local density approximation; gradient and other corrections; 71.20.Ps Other inorganic compounds; 71.27.+a Strongly correlated electron systems (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1140/epjb/e2007-00299-7

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