mp-557268/KLi4AlO4/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-557268.tar.gz

Harmonic properties

../../_images/fig_bandos_pr8402.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8402.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3424.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3424.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x4x6, supercell: 1x1x1

../../_images/fig_kappa6476.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3467.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3392.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3391.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3392.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3391.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28164.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6477.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14753.png — (b) Computation time