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
| Parent link: | Bulletin of the Lebedev Physics Institute Vol. 44, iss. 3.— 2017.— [P. 77-80] |
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| Corporate Authors: | , |
| מחברים אחרים: | , , , |
| סיכום: | 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 |
| שפה: | אנגלית |
| יצא לאור: |
2017
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| נושאים: | |
| גישה מקוונת: | https://doi.org/10.3103/S106833561703006X |
| פורמט: | MixedMaterials אלקטרוני Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=665881 |
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| 200 | 1 | |a Numerical Study of the Rutile Band Structure by the Hartree–Fock–Roothaan Method in the CO LCAO Approximation using the Cyclic Cluster Model |f M. A. Kazaryan, S. G. Kuznetsov, A. V. Obkhodskiy, A. S. Popov | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 11 tit.] | ||
| 330 | |a 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. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Bulletin of the Lebedev Physics Institute | ||
| 463 | |t Vol. 44, iss. 3 |v [P. 77-80] |d 2017 | ||
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a crystal | |
| 610 | 1 | |a method for calculating properties | |
| 610 | 1 | |a rutile | |
| 610 | 1 | |a cyclic cluster | |
| 610 | 1 | |a software package | |
| 610 | 1 | |a кластеры | |
| 610 | 1 | |a метод Хартри-Фока-Рутана | |
| 610 | 1 | |a кристаллы | |
| 610 | 1 | |a рутил | |
| 610 | 1 | |a кластерные модели | |
| 701 | 1 | |a Kazaryan |b M. A. |g Mishik Ayrazatovich | |
| 701 | 1 | |a Kuznetsov |b S. G. |g Sergey Gennadjevich | |
| 701 | 1 | |a Obkhodskiy |b A. V. |c specialist in the field of nuclear power engineering |c Associate Professor of Tomsk Polytechnic University, Candidate of technical science |f 1982- |g Artem Viktorovich |3 (RuTPU)RU\TPU\pers\32672 | |
| 701 | 1 | |a Popov |b A. S. |c physicist |c Design Engineer of Tomsk Polytechnic University |f 1992- |g Aleksandr Sergeevich |3 (RuTPU)RU\TPU\pers\38306 | |
| 712 | 0 | 2 | |a Национальный исследовательский Томский политехнический университет |b Исследовательская школа физики высокоэнергетических процессов |c (2017- ) |3 (RuTPU)RU\TPU\col\23551 |
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