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

被引：0
|
作者：
V. M. Zainullina
M. A. Korotin
L. G. Maksimova
机构：
[1] Russian Academy of Sciences,Institute of Solid
[2] Russian Academy of Sciences,State Chemistry, Ural Division
来源：
Physics of the Solid State | 2004年 / 46卷
关键词：
Iron; Spectroscopy; State Physics; Magnetic Property; Chemical Bonding;
D O I：
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学科分类号：
摘要：
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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页码：1836 / 1841
页数：5
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