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The Electronic Structure of the Cronstedtite Layer

Published online by Cambridge University Press:  28 February 2024

Ľubomír Benco  and
Ľubomír Smrčok
Ľubomír Benco
Affiliation:
Institute of Inorganic Chemistry, Slovak Academy of Sciences, 842 36 Bratislava, Slovakia
Ľubomír Smrčok
Affiliation:
Institute of Inorganic Chemistry, Slovak Academy of Sciences, 842 36 Bratislava, Slovakia
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Abstract

The bonding in a cronstedtite layer was studied using a ninefold ordered supercell band structure calculation. The tight-binding scheme based upon the extended Hückel method was used to predict the electronic structure. The size of the problem was 162 atoms with 798 valence orbitals. The calculation showed different orbital interactions of oxygen p-orbitals with neighboring atoms with respect to the position in the layer. Substitution of Fe for Si in the terahedra reduced the role of the valence p-orbitals of the central Fe atoms. The d-orbitals of Fe were split in accordance with the rule of t2g-eg splitting. Although the density of states at the Fermi level was high, the partially filled 3d-bands were too narrow to permit normal metallic conduction.

Keywords

BandstructureCronstedtiteDensity of statesElectronic structureExtended Hückel method
Type
Research Article
Information
Clays and Clay Minerals , Volume 43 , Issue 1 , February 1995 , pp. 8 - 13
Copyright
Copyright © 1995, The Clay Minerals Society

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