mp-17458/V2Zn2O7/harm

Equation of state

../../_images/fig_bm6971.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13923.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18316.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13923.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213551.png

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

Summary

../../_images/fig_times23328.png

(a) Computation time