Data on vibrational spectra of the langasites Ln3CrGe3Be2O14 (Ln = La, Pr, Nd) and ab initio calculations
Published: 1 November 2019| Version 1 | DOI: 10.17632/32grbb4p82.1
The data presented in this article includes IR diffuse transmission spectra of powder samples of Ln3CrGe3Be2O14 (Ln = 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 electron-phonon interaction and multiferroic properties of the new langasites and to compare the lattice dynamics of different langasites.
Raman Spectroscopy, Infrared Spectroscopy, Lattice Dynamics, DFT Method Application