https://doi.org/10.1051/epjconf/201713203039
Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce – Lu) ferroborate crystal: ab initio calculations
Ural Federal University, 620002 Ekaterinburg, Russia
* Corresponding author: lancervlad@gmail.com
Published online: 13 December 2016
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.
© The Authors, published by EDP Sciences, 2017
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