mp-2600-2/BaTe/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-2600-2.tar.gz

Equation of state

../../_images/fig_bm6611.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13230.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17611.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo13230.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5546.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5546.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon, supercell 5x5x5 — q-mesh: 17x17x17, supercell: 5x5x5

../../_images/fig_kappa10417.png — (a) Temperature-dependent lattice thermal conductivity

Force constants

../../_images/fig_fc3350.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times22323.png — (a) Computation time