mp-1104042/Sr2Zn2As3/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-1104042.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16600.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16599.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7207.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7207.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x8, supercell: 1x3x1

../../_images/fig_kappa13591.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7293.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7141.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7140.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7141.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7140.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216173.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13592.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27150.png — (b) Computation time