Crystal structure and vibrational properties of RFe3(BO3)(4) (R = Ce - Lu) ferroborate crystal: ab initio calculations / Petrov V. P.,Chernyshev V. A.,Nikiforov A. E. // . - 2017. - V. 132, l. .

ISSN/EISSN:

2100-014X / нет данных

Type:

Proceedings Paper

Abstract:

The ab initio calculations of the crystal structure and lattice dynamics of ferroborate crystal family RFe3(BO3)(4) (R = Ce, Pm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu), S.G. R32, has been carried out within the framework of the MO LCAO approach by using density functional theory and effective 4f-in-core pseudopotential for rare earth element. The fully optimized geometry as well as vibrational frequencies has been calculated.

Author keywords:

нет данных

DOI:

10.1051/epjconf/201713203039

Web of Science ID:

ISI:000390798400074

Соавторы в МНС:

Другие поля

Поле	Значение
Editor	Vinogradov, EA and Naumov, AV and Gladush, MG and Karimullin, KR
Booktitle	XXV-TH CONGRESS ON SPECTROSCOPY
Series	EPJ Web of Conferences
Note	25th Congress on Spectroscopy, Troitsk, RUSSIA, OCT 03-07, 2016
Organization	Russian Acad Sci, Inst Spectroscopy; Russian Federat, Fed Agcy Sci Org; Russian Fdn Basic Res; Avesta Project; Azimuth Photon; Fizmatlit; Scontel; SOL Instruments; YE Int
Publisher	E D P SCIENCES
Address	17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE
Language	English
Article-Number	UNSP 03039
Research-Areas	Spectroscopy
Web-of-Science-Categories	Spectroscopy
Author-Email	lancervlad@gmail.com
Number-of-Cited-References	2
Usage-Count-Since-2013	3
Doc-Delivery-Number	BG6QL