mp-21309-2/MgTePb2O6/harm

Equation of state

../../_images/fig_bm6653.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13324.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17681.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13324.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212964.png

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

Summary

../../_images/fig_times22454.png

(a) Computation time