mp-3297/Li10Zn4O9/anharm

Space group: P4_2/nmc (137)
Link: Materials Project
Download: mp-3297.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10879.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10879.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4446.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4446.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x15, supercell: 1x1x3

../../_images/fig_kappa8398.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4501.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4403.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4402.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4403.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4402.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210605.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8399.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times18612.png — (b) Computation time