mp-604119-2/KPH2O4/harm

Equation of state

../../_images/fig_bm3306.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6261.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9123.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6261.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26051.png

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

Summary

../../_images/fig_times11369.png

(a) Computation time