mp-2739-2/TeO2/harm

Equation of state

../../_images/fig_bm6620.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13250.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17627.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13250.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212896.png

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

Summary

../../_images/fig_times22353.png

(a) Computation time