mp-560407-2/KNbSi2O7/harm

Equation of state

../../_images/fig_bm3933.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7488.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10544.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7488.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27252.png

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

Summary

../../_images/fig_times13264.png

(a) Computation time