mp-1190968/Y3TaO7/harm

Harmonic properties

../../_images/fig_bandos_pr16038.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20456.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16037.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215633.png

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

Summary

../../_images/fig_times26395.png

(a) Computation time