mp-18311/BaTeW2O9/harm

Harmonic properties

../../_images/fig_bandos_pr13835.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18235.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13835.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213463.png

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

Summary

../../_images/fig_times23204.png

(a) Computation time