mp-568105/Ba2Zr6BCl17/anharm

Space group: I4/m (87)
Link: Materials Project
Download: mp-568105.tar.gz

Harmonic properties

../../_images/fig_bandos_pr7244.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo7244.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3047.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3047.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x8, supercell: 1x1x2

../../_images/fig_kappa5772.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3090.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3022.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3021.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3022.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3021.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc27011.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5773.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12874.png — (b) Computation time