mp-570339/Tl4CdI6/anharm

Space group: P4/mnc (128)
Link: Materials Project
Download: mp-570339.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6798.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6798.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2792.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2792.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x7, supercell: 2x2x1

../../_images/fig_kappa5304.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2833.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2768.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2767.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2768.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2767.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26585.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5305.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12201.png — (b) Computation time