mp-15155/Na2Sm2Ti3O10/harm

Equation of state

../../_images/fig_bm7305.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14603.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18982.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14603.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214222.png

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

Summary

../../_images/fig_times24301.png

(a) Computation time