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


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Article Info

DATE

2017-03

AUTHORS

M. A. Kazaryan, S. G. Kuznetsov, A. V. Obkhodsky, A. S. Popov

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.

PAGES

77-80

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.3103/s106833561703006x

DOI

http://dx.doi.org/10.3103/s106833561703006x

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1084928928


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