mp-9212-2/NaAlO2/harm

Equation of state

../../_images/fig_bm495.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1395.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1314.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1395.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21248.png

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

Summary

../../_images/fig_times2101.png

(a) Computation time