Numerical Study of the Rutile Band Structure by the Hartree–Fock–Roothaan Method in the CO LCAO Approximation using the Cyclic Cluster Model

Numerical Study of the Rutile Band Structure by the Hartree–Fock–Roothaan Method in the CO LCAO Approximation using the Cyclic Cluster Model

Detaylı Bibliyografya
Parent link:Bulletin of the Lebedev Physics Institute
Vol. 44, iss. 3.— 2017.— [P. 77-80]
Kurumsal yazarlar: Национальный исследовательский Томский политехнический университет Исследовательская школа физики высокоэнергетических процессов, Национальный исследовательский Томский политехнический университет Инженерная школа ядерных технологий Отделение ядерно-топливного цикла
Diğer Yazarlar: Kazaryan M. A. Mishik Ayrazatovich, Kuznetsov S. G. Sergey Gennadjevich, Obkhodskiy A. V. Artem Viktorovich, Popov A. S. Aleksandr Sergeevich
Özet: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
Baskı/Yayın Bilgisi: 2017
Konular:
электронный ресурс
труды учёных ТПУ
crystal
method for calculating properties
rutile
cyclic cluster
software package
кластеры
метод Хартри-Фока-Рутана
кристаллы
рутил
кластерные модели
Online Erişim:https://doi.org/10.3103/S106833561703006X
Materyal Türü: Elektronik Kitap Bölümü
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=665881
Diğer Bilgiler
Özet: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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