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

Dettagli Bibliografici
Parent link:Bulletin of the Lebedev Physics Institute
Vol. 44, iss. 3.— 2017.— [P. 77-80]
Enti autori: Национальный исследовательский Томский политехнический университет Исследовательская школа физики высокоэнергетических процессов, Национальный исследовательский Томский политехнический университет Инженерная школа ядерных технологий Отделение ядерно-топливного цикла
Altri autori: Kazaryan M. A. Mishik Ayrazatovich, Kuznetsov S. G. Sergey Gennadjevich, Obkhodskiy A. V. Artem Viktorovich, Popov A. S. Aleksandr Sergeevich
Riassunto: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
Lingua:inglese
Pubblicazione: 2017
Soggetti:
электронный ресурс
труды учёных ТПУ
crystal
method for calculating properties
rutile
cyclic cluster
software package
кластеры
метод Хартри-Фока-Рутана
кристаллы
рутил
кластерные модели
Accesso online:https://doi.org/10.3103/S106833561703006X
Natura: Elettronico Capitolo di libro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=665881
Descrizione
Riassunto: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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