mp-556697-2/CaTa2Bi2O9/harm

Equation of state

../../_images/fig_bm4350.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8588.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12085.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8588.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28349.png

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

Summary

../../_images/fig_times15075.png

(a) Computation time