mp-1191100/K2Zn5As4/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-1191100.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16053.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16052.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6965.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6965.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x6, supercell: 1x2x1

../../_images/fig_kappa13111.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7047.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6899.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6898.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6899.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6898.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215648.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13112.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26413.png — (b) Computation time