mp-555736/BaHg2Cl2O2/anharm

Space group: P4/mbm (127)
Link: Materials Project
Download: mp-555736.tar.gz

Harmonic properties

../../_images/fig_bandos_pr8662.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8662.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3506.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3506.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x6x16, supercell: 1x1x3

../../_images/fig_kappa6631.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3550.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3473.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3472.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3473.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3472.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28423.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6632.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times15182.png — (b) Computation time