mp-756705/YAlO3/harm

Equation of state

../../_images/fig_bm1588.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3353.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4455.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3353.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23172.png

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

Summary

../../_images/fig_times5811.png

(a) Computation time