mp-561141-2/KYP2O7/harm

Equation of state

../../_images/fig_bm3873.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7327.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10308.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7327.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27091.png

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

Summary

../../_images/fig_times12993.png

(a) Computation time