The Energy Band Structure of Corundum

The Energy Band Structure of Corundum

The energy band structure of corundum is investigated theoretically using the semiempirical Mulliken‐Rüdenberg method. A crystal potential is constructed basing on the self‐consistent effective atomic charges and electronic populations obtained within the framework of the method used. The connection...

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Veröffentlicht in:physica status solidi (b) 1980-05, Vol.99 (1), p.387-396
Hauptverfasser: Evarestov, R. A., Ermoshkin, A. N., Lovchikov, V. A.
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container_title physica status solidi (b)
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creator Evarestov, R. A.
Ermoshkin, A. N.
Lovchikov, V. A.
description The energy band structure of corundum is investigated theoretically using the semiempirical Mulliken‐Rüdenberg method. A crystal potential is constructed basing on the self‐consistent effective atomic charges and electronic populations obtained within the framework of the method used. The connection of the energy bands with the atomic states of the constituent atoms is discussed. The valence band widths and the electronic density distribution appear to be in good agreement with experimental data. [Russian Text Ignored]
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title The Energy Band Structure of Corundum
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