mp-18352-2/HfTe3O8/harm

Equation of state

../../_images/fig_bm6933.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13850.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18246.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13850.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213478.png

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

Summary

../../_images/fig_times23225.png

(a) Computation time