mp-706869/La2ThTaCl3O6/harm

Harmonic properties

../../_images/fig_bandos_pr4468.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6295.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4468.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24281.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times7985.png

(a) Computation time