mp-6661/BaTiSi3O9/harm

Harmonic properties

../../_images/fig_bandos_pr6111.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8975.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6111.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25902.png

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

Summary

../../_images/fig_times11162.png

(a) Computation time