Structure and lattice dynamics of PrFe3(BO3)(4): Ab initio calculation / Chernyshev V. A.,Nikiforov A. E.,Petrov V. P. // PHYSICS OF THE SOLID STATE. - 2016. - V. 58, l. 6. - P. 1199-1206.

ISSN/EISSN:

1063-7834 / 1090-6460

Type:

Article

Abstract:

The crystal structure and phonon spectrum of PrFe3(BO3)(4) are ab initio calculated in the context of the density functional theory. The ion coordinates in the unit cell of a crystal and the lattice parameters are evaluated from the calculations. The types and frequencies of the fundamental vibrations, as well as the line intensities of the IR spectrum, are determined. The elastic constants of the crystal are calculated. A ``seed{''} frequency of the vibration strongly interacting with the electron excitation on the praseodymium ion is obtained for low-frequency A (2) mode. The calculated results are in agreement with the known experimental data.

Author keywords:

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

DOI:

10.1134/S1063783416060081

Web of Science ID:

ISI:000378847500021

Соавторы в МНС:

Другие поля

Поле	Значение
Month	JUN
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	Nikiforov, Anatoliy/L-4436-2016
Funding-Acknowledgement	Ministry of Education and Sciences of the Russian Federation {[}3.571.2014/K]; Government of the Russian Federation {[}02.A03.21.0006, 211]
Funding-Text	This study was supported by the Ministry of Education and Sciences of the Russian Federation (project no. 3.571.2014/K) and by the Government of the Russian Federation (contract no. 02.A03.21.0006, resolution no. 211).
Number-of-Cited-References	44
Usage-Count-Since-2013	3
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	DP9WC