mp-571390-2/Cs2LiCl3/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-571390-2.tar.gz

Equation of state

../../_images/fig_bm3712.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6938.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6938.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2873.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2873.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x13, supercell: 3x1x2

../../_images/fig_kappa5453.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2915.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2849.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2848.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2849.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2848.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26717.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5454.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12437.png — (b) Computation time