mp-1106/Sr2Si/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-1106.tar.gz

Harmonic properties

../../_images/fig_bandos_pr710.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo710.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all474.png — (a) Grüneisen parameters

../../_images/fig_gruneisen474.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x7x9, supercell: 3x2x2

../../_images/fig_kappa921.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size481.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime472.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates471.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency472.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp472.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2618.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa922.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1015.png — (b) Computation time