mp-557146-2/TiAs2O7/harm

Equation of state

../../_images/fig_bm4260.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8378.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11776.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8378.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28140.png

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

Summary

../../_images/fig_times14712.png

(a) Computation time