mp-15514-2/NaSe2/harm

Equation of state

../../_images/fig_bm7325.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14649.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19026.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14649.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214268.png

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

Summary

../../_images/fig_times24363.png

(a) Computation time