mp-559996-2/AlP3O9/harm

Equation of state

../../_images/fig_bm4000.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7726.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10844.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7726.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27489.png

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

Summary

../../_images/fig_times13636.png

(a) Computation time