mp-6289-2/Ba2TiGe2O8/harm

Equation of state

../../_images/fig_bm3361.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6361.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9210.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6361.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26151.png

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

Summary

../../_images/fig_times11486.png

(a) Computation time