mp-29368-2/Th2Ta2O9/harm

Equation of state

../../_images/fig_bm5458.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11164.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15131.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11164.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210881.png

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

Summary

../../_images/fig_times19084.png

(a) Computation time