mp-18977/Ba2CaWO6/harm

Equation of state

../../_images/fig_bm6820.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13655.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18025.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13655.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213283.png

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

Summary

../../_images/fig_times22931.png

(a) Computation time