mp-560656/CaTeO3/harm

Harmonic properties

../../_images/fig_bandos_pr7545.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10608.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7545.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27309.png

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

Summary

../../_images/fig_times13355.png

(a) Computation time