Numerical study of the rutile band structure by the Hartree–Fock–Roothaan method in the CO LCAO approximation using the cyclic cluster model
- Autores: Kazaryan M.A.1, Kuznetsov S.G.2, Obkhodsky A.V.2, Popov A.S.2
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Afiliações:
- Lebedev Physical Institute
- National Research Tomsk Polytechnic University
- Edição: Volume 44, Nº 3 (2017)
- Páginas: 77-80
- Seção: Article
- URL: https://journals.rcsi.science/1068-3356/article/view/228282
- DOI: https://doi.org/10.3103/S106833561703006X
- ID: 228282
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Resumo
The technique for calculatingmaterial characteristicswith the aid of theHartree–Fock–Roothaan method in the CO LCAO approximation using the cyclic clustermodel is considered. The results of the numerical study are verified for the TiO2 system. The band gap minimum (2.9 eV) is calculated for the system under consideration.
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Sobre autores
M. Kazaryan
Lebedev Physical Institute
Autor responsável pela correspondência
Email: kazar@sci.lebedev.ru
Rússia, Leninskii pr. 53, Moscow, 119991
S. Kuznetsov
National Research Tomsk Polytechnic University
Email: kazar@sci.lebedev.ru
Rússia, pr. Lenina 30, Tomsk, 634034
A. Obkhodsky
National Research Tomsk Polytechnic University
Email: kazar@sci.lebedev.ru
Rússia, pr. Lenina 30, Tomsk, 634034
A. Popov
National Research Tomsk Polytechnic University
Email: kazar@sci.lebedev.ru
Rússia, pr. Lenina 30, Tomsk, 634034
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