Structure and Lattice Dynamics of Rare-Earth Ferroborate Crystals: Ab Initio Calculation / Chernyshev V. A.,Nikiforov A. E.,Petrov V. P.,Serdtsev A. V.,Kashchenko M. A.,Klimin S. A. // PHYSICS OF THE SOLID STATE. - 2016. - V. 58, l. 8. - P. 1642-1650.

ISSN/EISSN:

1063-7834 / 1090-6460

Type:

Article

Abstract:

The ab initio calculation of the crystal structure and the phonon spectrum of crystals RFe3(BO3)(4) (R = Pr, Nd, Sm) has been performed in the framework of the density functional theory. The ion coordinates in the unit cell, the lattice parameters, the frequencies and the types of fundamental vibrations, and also the intensities of lines in the Raman spectrum and infrared reflection spectra have been found. The elastic constants of the crystals have been calculated. For low-frequency A(2) mode in PrFe3(BO3)(4), a ``seed{''} vibration frequency that strongly interacts with the electronic excitation on a praseodymium ion was found. The calculation results satisfactory agree with the experimental data.

Author keywords:

MAGNETOELECTRIC PROPERTIES; VIBRATIONAL FREQUENCIES; FUNCTIONAL THEORY; RAMAN-SCATTERING; SINGLE-CRYSTALS; GROUND-STATE; DENSITY; BEHAVIOR; ND; SM

DOI:

10.1134/S1063783416080096

Web of Science ID:

ISI:000384439900021

Соавторы в МНС:

Другие поля

Поле	Значение
Month	AUG
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1090-6460
Keywords-Plus	MAGNETOELECTRIC PROPERTIES; VIBRATIONAL FREQUENCIES; FUNCTIONAL THEORY; RAMAN-SCATTERING; SINGLE-CRYSTALS; GROUND-STATE; DENSITY; BEHAVIOR; ND; SM
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	vchern@inbox.ru
ResearcherID-Numbers	Serdtsev, Alexander/Q-7631-2017
ORCID-Numbers	Serdtsev, Alexander/0000-0002-9460-7051
Funding-Acknowledgement	Ministry of Education and Science of the Russian Federation {[}3.571.2014/K]; Government of the Russian Federation {[}02.A03.21.0006, 211]; Russian Scientific Foundation {[}14-12-01033]; Russian Foundation for Basic Research {[}16-33-00437 mol\_a]
Funding-Text	This study was supported by the Ministry of Education and Science of the Russian Federation (project no. 3.571.2014/K), the Government of the Russian Federation (contract no. 02.A03.21.0006, atatement no. 211), and the Russian Scientific Foundation (project no. 14-12-01033, KMA, KSA). V.P.P. and A.V.S. acknowledges the partial support of the Russian Foundation for Basic Research (project no. 16-33-00437 mol\_a).
Number-of-Cited-References	46
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	9
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	DX5RR