mp-13056-2/Ba2LaTaO6/harm

Harmonic properties

../../_images/fig_bandos_pr15180.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19563.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15179.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214792.png

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

Summary

../../_images/fig_times25125.png

(a) Computation time