Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce – Lu) ferroborate crystal: ab initio calculations

Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce – Lu) ferroborate crystal: ab initio calculations

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...

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Main Authors: Petrov V.P., Chernyshev V.A., Nikiforov A.E.
Format: Article
Language:English
Published: EDP Sciences 2017-01-01
Series:EPJ Web of Conferences
Online Access:http://dx.doi.org/10.1051/epjconf/201713203039
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spelling doaj-57cf057bfca840b1a30506af319d145c2021-08-02T07:44:39ZengEDP SciencesEPJ Web of Conferences2100-014X2017-01-011320303910.1051/epjconf/201713203039epjconf_spectro2017_03039Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce – Lu) ferroborate crystal: ab initio calculationsPetrov V.P.0Chernyshev V.A.1Nikiforov A.E.2Ural Federal UniversityUral Federal UniversityUral Federal UniversityThe 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.http://dx.doi.org/10.1051/epjconf/201713203039
collection DOAJ
language English
format Article
sources DOAJ
author Petrov V.P.
Chernyshev V.A.
Nikiforov A.E.
spellingShingle Petrov V.P.
Chernyshev V.A.
Nikiforov A.E.
Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce – Lu) ferroborate crystal: ab initio calculations
EPJ Web of Conferences
author_facet Petrov V.P.
Chernyshev V.A.
Nikiforov A.E.
author_sort Petrov V.P.
title Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce – Lu) ferroborate crystal: ab initio calculations
title_short Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce – Lu) ferroborate crystal: ab initio calculations
title_full Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce – Lu) ferroborate crystal: ab initio calculations
title_fullStr Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce – Lu) ferroborate crystal: ab initio calculations
title_full_unstemmed Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce – Lu) ferroborate crystal: ab initio calculations
title_sort crystal structure and vibrational properties of rfe3(bo3)4 (r = ce – lu) ferroborate crystal: ab initio calculations
publisher EDP Sciences
series EPJ Web of Conferences
issn 2100-014X
publishDate 2017-01-01
description 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.
url http://dx.doi.org/10.1051/epjconf/201713203039
work_keys_str_mv AT petrovvp crystalstructureandvibrationalpropertiesofrfe3bo34rceluferroboratecrystalabinitiocalculations
AT chernyshevva crystalstructureandvibrationalpropertiesofrfe3bo34rceluferroboratecrystalabinitiocalculations
AT nikiforovae crystalstructureandvibrationalpropertiesofrfe3bo34rceluferroboratecrystalabinitiocalculations
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