mp-27172-2/Cs3In2Cl9/anharm

Space group: R-3c (167)
Link: Materials Project
Download: mp-27172-2.tar.gz

Equation of state

../../_images/fig_bm6043.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12269.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12269.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5110.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5110.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x7, supercell: 1x1x1

../../_images/fig_kappa9613.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5169.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5059.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5058.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5059.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5058.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211968.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9614.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20816.png — (b) Computation time