mp-15573-2/Tl3AsO4/harm

Equation of state

../../_images/fig_bm7163.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14296.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18697.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14296.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213924.png

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

Summary

../../_images/fig_times23875.png

(a) Computation time