mp-752691/Sr3Hf2O7/harm

Equation of state

../../_images/fig_bm1931.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3940.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5236.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3940.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23753.png

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

Summary

../../_images/fig_times6820.png

(a) Computation time