Инд. авторы:	Atuchin V.V., Isaenko L.I., Kesler V.G., Lin Z.S., Molokeev M.S., Yelisseyev A.P., Zhurkov S.A.
Заглавие:	Exploration on anion ordering, optical properties and electronic structure in K 3WO 3F 3 elpasolite
Библ. ссылка:	Atuchin V.V., Isaenko L.I., Kesler V.G., Lin Z.S., Molokeev M.S., Yelisseyev A.P., Zhurkov S.A. Exploration on anion ordering, optical properties and electronic structure in K 3WO 3F 3 elpasolite // Journal of Solid State Chemistry. - 2012. - Vol.187. - P.159-164. - ISSN 0022-4596. - EISSN 1095-726X.
Внешние системы:	DOI: 10.1016/j.jssc.2011.12.037; SCOPUS: 2-s2.0-84857233915;
Реферат:	eng: Room-temperature modification of potassium oxyfluorotungstate, G2-K 3WO 3F 3, has been prepared by low-temperature chemical route and single crystal growth. Wide optical transparency range of 0.39.4 μm and forbidden band gap E g=4.32 eV have been obtained for G2-K 3WO 3F 3 crystal. Meanwhile, its electronic structure has been calculated with the first-principles calculations. The good agreement between the theorectical and experimental results have been achieved. Furthermore, G2-K 3WO 3F 3 is predicted to possess the relatively large nonlinear optical coefficients. © 2012 Elsevier Inc. © 2012 Elsevier Inc. All rights reserved.
Ключевые слова:	Structure (composition); Potassium; Optical properties; Electronic structure; Chemical modification; Room temperature; Oxyfluorotungstate; Optical transparency; Nonlinear optical crystal; Non-linear optical coefficients; Calculations; Forbidden band; First-principles calculation; Elpasolite; Chemical routes; Anion ordering; Structure; Oxyfluorotungstate; Nonlinear optical crystals; First-principles calculations; Electronic and optical properties; Low temperatures;
Издано:	2012
Физ. характеристика:	с.159-164