mp-752515-2/YTa3O9/harm

Harmonic properties

../../_images/fig_bandos_pr3908.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5189.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3908.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23721.png

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

Summary

../../_images/fig_times6766.png

(a) Computation time