Инд. авторы:	Atuchin V.V., Isaenko L.I., Kesler V.G., Kang L., Lin Z., Molokeev M.S., Yelisseyev A.P., Zhurkov S.A.
Заглавие:	Structural, spectroscopic, and electronic properties of cubic G0-Rb 2KTiOF5 oxyfluoride
Библ. ссылка:	Atuchin V.V., Isaenko L.I., Kesler V.G., Kang L., Lin Z., Molokeev M.S., Yelisseyev A.P., Zhurkov S.A. Structural, spectroscopic, and electronic properties of cubic G0-Rb 2KTiOF5 oxyfluoride // Journal of Physical Chemistry C. - 2013. - Vol.117. - Iss. 14. - P.7269-7278. - ISSN 1932-7447.
Внешние системы:	DOI: 10.1021/jp401391y; SCOPUS: 2-s2.0-84876254457;
Реферат:	eng: The G0-Rb2KTiOF5 single crystals with dimensions up to nearly a centimeter in size have been prepared by slow solidification method. The elpasolite-related crystal structure of G0-Rb2KTiOF5 has been refined by Rietveld method at T = 298 K (space group Fm3Ì...m, Z = 4, a = 8.880(1) Å, V = 700.16(2) Å3; RB = 2.66%). The wide optical transparency range of 0.25-9 μm and forbidden band gap of Eg = 3.87 eV have been obtained for the G0-Rb 2KTiOF5 crystal. Dominating photoluminescence bands at 3.36 and 2.33 eV are related to free and self-trapped excitons, respectively. The electronic structure of G0-Rb2KTiOF5 has been evaluated by X-ray photoelectron spectroscopy and calculated with the first-principles methods. A good agreement between theoretical and experimental results has been achieved. Chemical bonding effects have been discussed for all metal ions using binding energy difference parameters and a wide comparison with related oxides and fluorides. The competition between O2- and F - ions for metal valence electrons has been found. © 2013 American Chemical Society.
Ключевые слова:	First principles method; Forbidden band; Optical transparency; Photoluminescence bands; Self-trapped exciton; Theoretical and experimental; Valence electron; Binding energy; Chemical bonds; Electronic properties; Electronic structure; Semiconductor quantum wells; X ray photoelectron spectroscopy; Single crystals; Rietveld method; Photoelectrons; Chemical bondings; Metal ions;
Издано:	2013
Физ. характеристика:	с.7269-7278