mp-505138-2/K2PdSe10/harm

Equation of state

../../_images/fig_bm4911.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9853.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13754.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9853.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29608.png

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

Summary

../../_images/fig_times17119.png

(a) Computation time