mp-29606/Rb2Zn3O4/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-29606.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11266.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11266.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4658.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4658.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x11x9, supercell: 2x2x2

../../_images/fig_kappa8793.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4715.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4614.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4613.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4614.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4613.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210982.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8794.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19232.png — (b) Computation time