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Письма в Журнал экспериментальной и теоретической физики, 2012, том 95, выпуск 2, страницы 72–75
(Mi jetpl2421)
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Эта публикация цитируется в 6 научных статьях (всего в 6 статьях)
КОНДЕНСИРОВАННОЕ СОСТОЯНИЕ
Ab initio probing of the electronic band structure and Fermi surface of fluorine-doped WO$_3$ as a novel low-$T_C$ superconductor
I. R. Shein, A. L. Ivanovskii Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences
Аннотация:
First-principles calculations were performed to investigate the electronic structure and the Fermi surface of the newly discovered low-temperature superconductor: fluorine-doped WO$_3$. We find that F doping provides the transition of the insulating tungsten trioxide into a metallic-like phase WO$_{3-x}$F$_x$, where the near-Fermi states are formed mainly from W $5d$ with admixture of O $2p$-orbitals. The cooperative effect of fluorine additives in WO$_3$ consists in change of electronic concentration as well as the lattice constant. At probing their influence on the near-Fermi states separately, the dominant role of the electronic factor for the transition of tungsten oxyfluoride into superconducting state was established. The volume of the Fermi surface gradually increases with the increase of the doping. In the sequence WO$_3\to{}$WO$_{2.5}$F$_{0.5}$ the effective atomic charges of W and O ions decrease, but much less, than it is predicted within the idealized ionic model – owing to presence of the covalent interactions W–O and W–F.
Поступила в редакцию: 16.11.2011 Исправленный вариант: 02.12.2011
Образец цитирования:
I. R. Shein, A. L. Ivanovskii, “Ab initio probing of the electronic band structure and Fermi surface of fluorine-doped WO$_3$ as a novel low-$T_C$ superconductor”, Письма в ЖЭТФ, 95:2 (2012), 72–75; JETP Letters, 95:2 (2012), 66–69
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/jetpl2421 https://www.mathnet.ru/rus/jetpl/v95/i2/p72
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Страница аннотации: | 328 | PDF полного текста: | 67 | Список литературы: | 66 | Первая страница: | 5 |
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