mp-9804-2/KHoC2O6/harm

Equation of state

../../_images/fig_bm430.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1244.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1157.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1244.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21110.png

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

Summary

../../_images/fig_times1864.png

(a) Computation time