Physics of the Solid State

, Volume 46, Issue 10, pp 1836–1841 | Cite as

Investigation of the electronic structure and chemical bonding of lead hexacyanoferrate(III)

  • V. M. Zainullina
  • M. A. Korotin
  • L. G. Maksimova
Semiconductors and Dielectrics


The electronic structure of lead hexacyanoferrate(III) is calculated by the ab initio tight-binding linear muffin-tin orbital (TB-LMTO) method in the LSDA + U approximation. The influence of vacancies in the lead sublattice on the electronic spectrum, chemical bonding, and magnetic properties of the Pb1.5Fe(CN)6 phase is investigated. Analysis of the electronic spectrum shows that this compound is characterized by semiconductor conductivity. It is demonstrated that the semiconductor gap is associated with the charge ordering of iron(III) ions.


Iron Spectroscopy State Physics Magnetic Property Chemical Bonding 
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Copyright information

© MAIK "Nauka/Interperiodica" 2004

Authors and Affiliations

  • V. M. Zainullina
    • 1
  • M. A. Korotin
    • 2
  • L. G. Maksimova
    • 1
  1. 1.Institute of Solid-State Chemistry, Ural DivisionRussian Academy of SciencesYekaterinburgRussia
  2. 2.Institute of Metal Physics, Ural DivisionRussian Academy of SciencesYekaterinburgRussia

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