The European Physical Journal B

, Volume 59, Issue 3, pp 297–303 | Cite as

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

  • C. L. Ma
  • S. Picozzi
  • X. Wang
  • Z. Q. Yang
Solids and Liquids


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 ErSi1.7 is more stable than the tetragonal structure, consistently with related experimental observations. The calculated total density of states of the hexagonal ErSi1.7 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.


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 


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© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Authors and Affiliations

  1. 1.Surface Physics Laboratory (National Key Laboratory), Fudan UniversityShanghaiChina
  2. 2.Department of Applied PhysicsUniversity of Science and Technology of SuzhouSuzhouChina
  3. 3.CNR-INFM, CASTI Regional LaboratoryCoppito (L'Aquila)Italy

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