mp-626565-2/Ti3H2O7/harm

Equation of state

../../_images/fig_bm2936.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5792.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8426.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5792.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25588.png

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

Summary

../../_images/fig_times10541.png

(a) Computation time