Email this article Numerical study of the rutile band structure by the Hartree–Fock–Roothaan method in the CO LCAO approximation using the cyclic cluster model
- Authors: Kazaryan M.A.1, Kuznetsov S.G.2, Obkhodsky A.V.2, Popov A.S.2
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Affiliations:
- Lebedev Physical Institute
- National Research Tomsk Polytechnic University
- Issue: Vol 44, No 3 (2017)
- Pages: 77-80
- Section: Article
- URL: https://journals.rcsi.science/1068-3356/article/view/228282
- DOI: https://doi.org/10.3103/S106833561703006X
- ID: 228282
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Abstract
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.
About the authors
M. A. Kazaryan
Lebedev Physical Institute
Author for correspondence.
Email: kazar@sci.lebedev.ru
Russian Federation, Leninskii pr. 53, Moscow, 119991
S. G. Kuznetsov
National Research Tomsk Polytechnic University
Email: kazar@sci.lebedev.ru
Russian Federation, pr. Lenina 30, Tomsk, 634034
A. V. Obkhodsky
National Research Tomsk Polytechnic University
Email: kazar@sci.lebedev.ru
Russian Federation, pr. Lenina 30, Tomsk, 634034
A. S. Popov
National Research Tomsk Polytechnic University
Email: kazar@sci.lebedev.ru
Russian Federation, pr. Lenina 30, Tomsk, 634034
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