mp-6698-2/Th2CuP3O12/harm

Harmonic properties

../../_images/fig_bandos_pr6129.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8995.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6129.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25920.png

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

Summary

../../_images/fig_times11188.png

(a) Computation time