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

V. M. Zaǐnullina, M. A. Korotin, L. G. Maksimova

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


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 Pb 1.5Fe(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.

Original languageEnglish
Pages (from-to)1836-1841
Number of pages6
JournalPhysics of the Solid State
Issue number10
Publication statusPublished - Oct 2004
Externally publishedYes


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