mp-15733/CaTaAlO5/harm

Harmonic properties

../../_images/fig_bandos_pr14318.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18717.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14318.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213945.png

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

Summary

../../_images/fig_times23904.png

(a) Computation time