mp-13055-2/Ba2LaTaO6/harm

Equation of state

../../_images/fig_bm7546.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15179.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19561.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15178.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214791.png

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

Summary

../../_images/fig_times25123.png

(a) Computation time