mp-14769/Ba2Zn3As2O2/harm

Equation of state

../../_images/fig_bm7265.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14524.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18882.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14524.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214143.png

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

Summary

../../_images/fig_times24181.png

(a) Computation time