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Numerical study of the rutile band structure by the Hartree–Fock–Roothaan method in the CO LCAO approximation using the cyclic cluster model

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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.

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Authors and Affiliations

  1. Lebedev Physical Institute, Russian Academy of Sciences, Leninskii pr. 53, Moscow, 119991, Russia

    M. A. Kazaryan

  2. National Research Tomsk Polytechnic University, pr. Lenina 30, Tomsk, 634034, Russia

    S. G. Kuznetsov, A. V. Obkhodsky & A. S. Popov

Authors
  1. M. A. Kazaryan
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  2. S. G. Kuznetsov
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  3. A. V. Obkhodsky
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  4. A. S. Popov
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Corresponding author

Correspondence to M. A. Kazaryan.

Additional information

Original Russian Text © M.A. Kazaryan, S. G. Kuznetsov, A.V. Obkhodsky, A.S. Popov, 2017, published in Kratkie Soobshcheniya po Fizike, 2017, Vol. 44, No. 3, pp. 41–45.

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Kazaryan, M.A., Kuznetsov, S.G., Obkhodsky, A.V. et al. Numerical study of the rutile band structure by the Hartree–Fock–Roothaan method in the CO LCAO approximation using the cyclic cluster model. Bull. Lebedev Phys. Inst. 44, 77–80 (2017). https://doi.org/10.3103/S106833561703006X

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  • DOI: https://doi.org/10.3103/S106833561703006X

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