Numerical Study of the Rutile Band Structure by the Hartree–Fock–Roothaan Method in the CO LCAO Approximation using the Cyclic Cluster Model; Bulletin of the Lebedev Physics Institute; Vol. 44, iss. 3

Numerical Study of the Rutile Band Structure by the Hartree–Fock–Roothaan Method in the CO LCAO Approximation using the Cyclic Cluster Model; Bulletin of the Lebedev Physics Institute; Vol. 44, iss. 3

Detalhes bibliográficos
Parent link:Bulletin of the Lebedev Physics Institute
Vol. 44, iss. 3.— 2017.— [P. 77-80]
Autores corporativos: Национальный исследовательский Томский политехнический университет Исследовательская школа физики высокоэнергетических процессов, Национальный исследовательский Томский политехнический университет Инженерная школа ядерных технологий Отделение ядерно-топливного цикла
Outros Autores: Kazaryan M. A. Mishik Ayrazatovich, Kuznetsov S. G. Sergey Gennadjevich, Obkhodskiy A. V. Artem Viktorovich, Popov A. S. Aleksandr Sergeevich
Resumo:Title screen
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.
Режим доступа: по договору с организацией-держателем ресурса
Idioma:inglês
Publicado em: 2017
Assuntos:
электронный ресурс
труды учёных ТПУ
crystal
method for calculating properties
rutile
cyclic cluster
software package
кластеры
метод Хартри-Фока-Рутана
кристаллы
рутил
кластерные модели
Acesso em linha:https://doi.org/10.3103/S106833561703006X
Formato: Recurso Eletrônico Capítulo de Livro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=665881
Descrição
Resumo:Title screen
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.
Режим доступа: по договору с организацией-держателем ресурса
DOI:10.3103/S106833561703006X

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