mp-11009/CaC2S2N2/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-11009.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16742.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16741.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7303.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7303.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x9, supercell: 1x2x2

../../_images/fig_kappa13772.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7389.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7237.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7236.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7237.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7236.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216300.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13773.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27355.png — (b) Computation time