mp-1197030/BaSm2Ti3O10/harm

Harmonic properties

../../_images/fig_bandos_pr15530.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19919.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15529.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215125.png

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

Summary

../../_images/fig_times25664.png

(a) Computation time