mp-12286/Sr2Ta2O7/harm

Equation of state

../../_images/fig_bm7616.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15592.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20001.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15591.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215187.png

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

Summary

../../_images/fig_times25756.png

(a) Computation time