Abstract
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.
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Translated from Fizika Tverdogo Tela, Vol. 46, No. 10, 2004, pp. 1776–1780.
Original Russian Text Copyright © 2004 by Za\(\overset{\lower0.5em\hbox{$\smash{\scriptscriptstyle\smile}$}}{l} \)nullina, Korotin, Maksimova.
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Zainullina, V.M., Korotin, M.A. & Maksimova, L.G. Investigation of the electronic structure and chemical bonding of lead hexacyanoferrate(III). Phys. Solid State 46, 1836–1841 (2004). https://doi.org/10.1134/1.1809415
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DOI: https://doi.org/10.1134/1.1809415