mp-15736-2/Sr3AlO4F/harm

Equation of state

../../_images/fig_bm7174.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14321.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18720.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14321.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213948.png

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

Summary

../../_images/fig_times23907.png

(a) Computation time