mp-510/TaO2/harm

Harmonic properties

../../_images/fig_bandos_pr402.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos376.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo402.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2333.png

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

Summary

../../_images/fig_times633.png

(a) Computation time