Structural and Vibrational Properties of the Ordered Y2CaGe4O12 Germanate: A Periodic Ab Initio Study / Leonidov Ivan I.,Petrov Vladislav P.,Chernyshev Vladimir A.,Nikiforov Anatoliy E.,Vovkotrub Emma G.,Tyutyunnik Alexander P.,Zubkov Vladimir G. // JOURNAL OF PHYSICAL CHEMISTRY C. - 2014. - V. 118, l. 15. - P. 8090-8101.

ISSN/EISSN:

1932-7447 / нет данных

Type:

Article

Abstract:

DFT calculations with six LDA, GGA, and hybrid functionals have been performed using the CRYSTAL09 code to describe the crystal structure and vibrational spectra of Y2CaGe4O12 cyclotetragermanate, a new optical host. Two space groups P4/nbm and Cmme have been considered. The former corresponds to a mixed (0.5 Ca + 0.5 Y) distribution at the octahedral sites found from the results of Rietveld refinement of room temperature powder XRD pattern; the latter refers to the model of crystallographically nonequivalent calcium and yttrium atomic setting in distorted oxygen octahedrons. The most accurate geometry description has been obtained with the WC ILYP and PBE (n = 6) hybrid functionals, while the B3LYP calculation provides the best agreement between the recorded infrared and Raman spectra and their computed counterparts. Assignments of most of the observed bands to vibrational modes are given. The comparison between calculated and experimental frequencies shows a general good agreement for the spectra below 600 cm(-1). The relationship between selected infrared bands and Raman lines, internal vibrations of the {[}Ge4O12] unit, and external modes is briefly discussed.

Author keywords:

HYBRID DENSITY FUNCTIONALS; SOLID-STATE CHEMISTRY; PHOSPHATEN UND PHOSPHORSAUREN; UP-CONVERSION LUMINESCENCE; CRYSTAL-STRUCTURE; DFT FUNCTIONALS; EXACT-EXCHANGE; RAMAN-SPECTRA; SPEKTROSKOPISCHE UNTERSUCHUNGEN; TEMPERATURE-DEPENDENCE

DOI:

10.1021/jp410492a

Web of Science ID:

ISI:000334730300038

Соавторы в МНС:

Другие поля

Поле	Значение
Month	APR 17
Publisher	AMER CHEMICAL SOC
Address	1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Language	English
Keywords-Plus	HYBRID DENSITY FUNCTIONALS; SOLID-STATE CHEMISTRY; PHOSPHATEN UND PHOSPHORSAUREN; UP-CONVERSION LUMINESCENCE; CRYSTAL-STRUCTURE; DFT FUNCTIONALS; EXACT-EXCHANGE; RAMAN-SPECTRA; SPEKTROSKOPISCHE UNTERSUCHUNGEN; TEMPERATURE-DEPENDENCE
Research-Areas	Chemistry; Science \& Technology - Other Topics; Materials Science
Web-of-Science-Categories	Chemistry, Physical; Nanoscience \& Nanotechnology; Materials Science, Multidisciplinary
Author-Email	ivanleonidov@ihim.uran.ru
ResearcherID-Numbers	Tyutyunnik, Alexander/P-2230-2015 Leonidov, Ivan/I-6576-2013 Nikiforov, Anatoliy/L-4436-2016
ORCID-Numbers	Leonidov, Ivan/0000-0002-6635-4747
Funding-Acknowledgement	Russian Foundation for Basic Research {[}13-03-00047, 14-03-31324-mol\_a]; Ural Branch of the Russian Academy of Sciences {[}13-3-NP-686]; URAN Computing Platform at IMM UB RAS (Ekaterinburg, Russia); Ural Federal University development program for young scientists
Funding-Text	Authors thank Prof. Dr. R. Orlando and Dr. A. Erba (University of Torino, Torino, Italy) for fruitful discussions. This work was supported by the Russian Foundation for Basic Research (Grants Nos. 13-03-00047, 14-03-31324-mol\_a), the Ural Branch of the Russian Academy of Sciences (Grant No. 13-3-NP-686), and the URAN Computing Platform at IMM UB RAS (Ekaterinburg, Russia). V.P.P. would like to acknowledge support from the Ural Federal University development program for young scientists.
Number-of-Cited-References	114
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	37
Journal-ISO	J. Phys. Chem. C
Doc-Delivery-Number	AF5BZ