mp-560977-2/KTiPS5/harm

Equation of state

../../_images/fig_bm3965.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7613.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10697.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7613.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27376.png

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

Summary

../../_images/fig_times13463.png

(a) Computation time