mp-10547-2/RbAuO/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-10547-2.tar.gz

Equation of state

../../_images/fig_bm208.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr605.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo605.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all394.png — (a) Grüneisen parameters

../../_images/fig_gruneisen394.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x10, supercell: 1x1x2

../../_images/fig_kappa767.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size400.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime392.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates391.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency392.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp392.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2522.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa768.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times888.png — (b) Computation time