mp-556282-2/Ba2AlInO5/harm

Equation of state

../../_images/fig_bm4304.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8492.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11931.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8492.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28254.png

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

Summary

../../_images/fig_times14902.png

(a) Computation time