mp-30373-2/RbAu/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-30373-2.tar.gz

Equation of state

../../_images/fig_bm5446.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11107.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15062.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo11107.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4574.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4574.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon, supercell 5x5x5 — q-mesh: 17x17x17, supercell: 5x5x5

../../_images/fig_kappa8633.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4629.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4530.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4529.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4530.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4529.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3279.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times18991.png — (a) Computation time