Data on vibrational spectra of the langasites Ln3CrGe3Be2O14 (Ln ¼ La, Pr, Nd) and ab initio calculations

Data in Brief. 2020. Vol. 28. P. 104889.

Кузьмин Н. Н., Климин С. А., Маврин Б. Н., Boldyrev K., Чернышев В. А., Милль Б. В., Popova M. N.

In “Lattice dynamics and structure of the new langasites
Ln3CrGe3Be2O14 (Ln ¼ La, Pr, Nd): vibrational spectra and ab initio
calculations” [1], experimental and calculated results on lattice
dynamics of the recently discovered new compounds La3CrGe3-
Be2O14, Pr3CrGe3Be2O14, and Nd3CrGe3Be2O14 are reported. These
compounds belong to the langasite series and constitute a new
class of low-dimensional antiferromagnets. The data presented in
this article includes IR diffuse transmission spectra of powder
samples of Ln3CrGe3Be2O14 (Ln ¼ La, Pr, Nd) registered at room
temperature with a Bruker 125HR Fourier spectrometer, Raman
spectra taken in the backscattering geometry (also at room temperature)
with a triple monochromator using the line 514, 5 nm of
an argon laser as an excitation, results of the DFT calculations with
the B3LYP and PBE0 hybrid functionals on the optimized crystal
structures, eigenfrequencies and eigenvectors of the normal
vibrational modes. These data can be used to analyse electronphonon
interaction and multiferroic properties of the new langasites
and to compare the lattice dynamics of different langasites.

Keywords: ab initio, Ab initio calculations