mp-1102531/PRhSe/anharm

Space group: P2_13 (198)
Link: Materials Project
Download: mp-1102531.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16544.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16543.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7176.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7176.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 2x2x2

../../_images/fig_kappa13532.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7262.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7110.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7109.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7110.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7109.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216119.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13533.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27079.png — (b) Computation time