mp-28641/ThB2O5/harm

Harmonic properties

../../_images/fig_bandos_pr11574.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15576.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11574.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211287.png

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

Summary

../../_images/fig_times19706.png

(a) Computation time