mp-558298-2/Zn3TeAs2Pb3O14/harm

Equation of state

../../_images/fig_bm4110.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7991.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11237.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7991.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27753.png

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

Summary

../../_images/fig_times14092.png

(a) Computation time