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

V.P Petrov,V.A Chernyshev,A.E Nikiforov

doi:10.1051/epjconf/201713203039

Abstract

The ab initio calculations of the crystal structure and lattice dynamics of ferroborate crystal family R Fe 3 (BO 3 ) 4 ( R = Ce, Pm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu), S.G. R 32, has been carried out within the framework of the MO LCAO approach by using density functional theory and effective 4 f -in-core pseudopotential for rare earth element. The fully optimized geometry as well as vibrational frequencies has been calculated.

Highlights

We calculated the crystal structure of RFe3(BO3)4
The calculations were performed in the framework of the density functional theory by using hybrid functional B3LYP
The program CRYSTAL14 [1] intended for periodic calculations in the MO LCAO approach was used

Summary

Introduction

We calculated the crystal structure of RFe3(BO3)4 (S.G. R32), and afterward the phonon spectrum was calculated. 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.

Results

Conclusion