mp-15751-2/Ba3Y4O9/harm

Equation of state

../../_images/fig_bm7178.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14325.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18728.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14325.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213952.png

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

Summary

../../_images/fig_times23916.png

(a) Computation time