mp-1228308/Ba2TaCoO6/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-1228308.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15139.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15138.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6498.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6498.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x14, supercell: 1x1x1

../../_images/fig_kappa12226.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6575.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6432.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6431.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6432.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6431.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214754.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12227.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25053.png — (b) Computation time