mp-540631-2/KTaGe3O9/harm

Equation of state

../../_images/fig_bm4831.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9687.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13560.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9687.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29448.png

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

Summary

../../_images/fig_times16862.png

(a) Computation time