mp-27804-2/Rb3Cu2Cl7/anharm

Space group: Ccce (68)
Link: Materials Project
Download: mp-27804-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11905.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11905.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4962.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4962.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x6x12, supercell: 2x1x1

../../_images/fig_kappa9352.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5020.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4912.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4911.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4912.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4911.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211616.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9353.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20203.png — (b) Computation time