mp-1078191/Ba2TeO/anharm

Space group: P4/nmm (129)
Link: Materials Project
Download: mp-1078191.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16854.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16853.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7371.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7371.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x7, supercell: 3x3x2

../../_images/fig_kappa13904.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7459.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7305.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7304.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7305.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7304.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216408.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13905.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27497.png — (b) Computation time