mp-768615/Sr3La2Cl12/anharm

Space group: Fddd (70)
Link: Materials Project
Download: mp-768615.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2865.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2865.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1414.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1414.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x4, supercell: 2x1x1

../../_images/fig_kappa2729.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1430.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1404.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1403.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1404.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1404.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22686.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2730.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times4833.png — (b) Computation time