mp-17008-2/CaTeO3/harm

Equation of state

../../_images/fig_bm7092.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14159.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18554.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14159.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213787.png

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

Summary

../../_images/fig_times23672.png

(a) Computation time