mp-553342/CsBe2BO3F2/anharm

Space group: R32 (155)
Link: Materials Project
Download: mp-553342.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9195.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9195.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3667.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3667.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x14, supercell: 2x2x1

../../_images/fig_kappa6929.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3715.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3633.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3632.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3633.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3632.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28957.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6930.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times16038.png — (b) Computation time