mp-16594/K3TbSi2O7/harm

Harmonic properties

../../_images/fig_bandos_pr14450.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18805.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14450.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214070.png

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

Summary

../../_images/fig_times24063.png

(a) Computation time