Elastic properties of rare earth pyrochlores R2Ti2O7 (R = Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu): Ab initio calculations / Chernyshev V. A.,Petrov V. P.,Nikiforov A. E.,Agzamova P. A.,Avram N. M. // OPTICAL MATERIALS. - 2017. - V. 72, l. . - P. 565-570.

ISSN/EISSN:

0925-3467 / 1873-1252

Type:

Article

Abstract:

The experimental elastic constants of R2Ti2O7 (R = Gd Lu), in particular for R = Tb, Dy, Ho published in scientific literature up to now are slightly different, so this makes an ab initio investigation of the current elastic constants for the whole rare-earth row R2Ti2O7 (R = Gd-Lu). The aim of this paper is to give the ab initio calculations of the structural and elastic properties for a whole row of rare-earth titanate pyrochlores in terms of the MO LCAO approximation, using hybrid DFT Hamiltonian PBEO, with periodic code CRYSTALI4. First, the geometry optimization was performed using the analytical energy gradients, with respect to atomic coordinates and unit cell parameters. All-electron Gaussian basis sets were adopted for Titanium and Oxygen and for Rare-Earth atoms internal shells up to 4f are replaced by the pseudopotentials. The results obtained are discussed and the agreement between the calculated values and experimental data are quite satisfactory. (C) 2017 Elsevier B.V. All rights reserved.

Author keywords:

Ab initio; Titanate pyrochlores; DFT; Elastic constants HYBRID DENSITY FUNCTIONALS; SOLID-STATE CHEMISTRY; SINGLE-CRYSTAL; LUMINESCENT PROPERTIES; PSEUDOPOTENTIALS; PERFORMANCE; ELEMENTS; SN4+

DOI:

10.1016/j.optmat.2017.06.062

Web of Science ID:

ISI:000413880500085

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	OCT
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
EISSN	1873-1252
Keywords-Plus	HYBRID DENSITY FUNCTIONALS; SOLID-STATE CHEMISTRY; SINGLE-CRYSTAL; LUMINESCENT PROPERTIES; PSEUDOPOTENTIALS; PERFORMANCE; ELEMENTS; SN4+
Research-Areas	Materials Science; Optics
Web-of-Science-Categories	Materials Science, Multidisciplinary; Optics
Author-Email	nicolae.avram@e-uvt.ro
Funding-Acknowledgement	Ministry of education and science of Russia {[}3.9534.2017/BP]; Russian Foundation for Basic Research {[}16-33-00437 mol\_a]
Funding-Text	The authors V.A.C., V.P.P., A.E.N. and P.A.A. gratefully acknowledge financial support from the Ministry of education and science of Russia under Project no. 3.9534.2017/BP, the Russian Foundation for Basic Research (Project no. 16-33-00437 mol\_a). Our work was performed using supercomputer of IMM UB RAS.
Number-of-Cited-References	45
Journal-ISO	Opt. Mater.
Doc-Delivery-Number	FL0DC