mp-7964-2/YAlO3/harm

Equation of state

../../_images/fig_bm2202.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4402.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6149.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4402.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24215.png

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

Summary

../../_images/fig_times7827.png

(a) Computation time