mp-9178-2/CdSe2O5/harm

Equation of state

../../_images/fig_bm486.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1382.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1298.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1382.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21236.png

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

Summary

../../_images/fig_times2080.png

(a) Computation time