mp-6667-2/CaBPO5/harm

Equation of state

../../_images/fig_bm3222.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6116.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8980.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6116.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25907.png

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

Summary

../../_images/fig_times11167.png

(a) Computation time