mp-753747-2/Ta3O7F/harm

Equation of state

../../_images/fig_bm1826.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3733.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4976.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3733.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23548.png

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

Summary

../../_images/fig_times6480.png

(a) Computation time