mp-559210-2/Ca5Te3O14/harm

Equation of state

../../_images/fig_bm4062.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7883.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11063.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7883.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27645.png

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

Summary

../../_images/fig_times13889.png

(a) Computation time