mp-27862-2/UTa2O8/harm

Harmonic properties

../../_images/fig_bandos_pr11939.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15983.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11939.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211644.png

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

Summary

../../_images/fig_times20249.png

(a) Computation time