mp-541956-2/CsTiAsO5/harm

Equation of state

../../_images/fig_bm4657.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9274.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12996.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9274.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29036.png

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

Summary

../../_images/fig_times16158.png

(a) Computation time