mp-582146/CsNb4Cl11/anharm

Space group: Pmma (51)
Link: Materials Project
Download: mp-582146.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6497.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6497.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2654.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2654.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 4x10x10, supercell: 1x2x2

../../_images/fig_kappa5045.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2690.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2631.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2630.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2631.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2630.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26287.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5046.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11683.png — (b) Computation time