mp-7723-2/NaAlF4/harm

Equation of state

../../_images/fig_bm2319.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4638.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6459.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4638.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24450.png

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

Summary

../../_images/fig_times8236.png

(a) Computation time