mp-1020592/Sr4Li2Si4N8O/anharm

Space group: P4/mnc (128)
Link: Materials Project
Download: mp-1020592.tar.gz

Equation of state

../../_images/fig_bm11.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr96.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo96.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all58.png — (a) Grüneisen parameters

../../_images/fig_gruneisen58.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x12, supercell: 1x1x2

../../_images/fig_kappa114.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size60.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime58.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates58.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency58.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp58.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc295.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa115.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times166.png — (b) Computation time