mp-752423/Na2TiO3/harm

Equation of state

../../_images/fig_bm1894.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3888.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5153.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3888.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23701.png

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

Summary

../../_images/fig_times6726.png

(a) Computation time