mp-12177/Te2O5/harm

Equation of state

../../_images/fig_bm7600.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15564.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19975.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15563.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215159.png

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

Summary

../../_images/fig_times25722.png

(a) Computation time