mp-6606-2/SrYSi4N7/harm

Equation of state

../../_images/fig_bm3206.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6085.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8951.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6085.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25876.png

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

Summary

../../_images/fig_times11128.png

(a) Computation time