mp-11321/Y3TaO7/harm

Harmonic properties

../../_images/fig_bandos_pr16797.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21120.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16796.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216355.png

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

Summary

../../_images/fig_times27419.png

(a) Computation time