mp-1224305/HfTiO4/harm

Harmonic properties

../../_images/fig_bandos_pr15050.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19402.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15049.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214666.png

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

Summary

../../_images/fig_times24907.png

(a) Computation time