mp-1079149/Ba2ZnSb2/anharm

Space group: Ibam (72)
Link: Materials Project
Download: mp-1079149.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16918.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16917.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7407.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7407.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x11, supercell: 1x2x3

../../_images/fig_kappa13971.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7495.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7341.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7340.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7341.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7340.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216471.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13972.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27585.png — (b) Computation time