mp-10771-2/Dy4Si3S12/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-10771-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr641.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo641.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all421.png — (a) Grüneisen parameters

../../_images/fig_gruneisen421.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x6x4, supercell: 1x1x1

../../_images/fig_kappa819.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size427.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime419.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates418.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency419.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp419.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2554.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa820.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times935.png — (b) Computation time