mp-997106-2/AgRhO2/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-997106-2.tar.gz

Equation of state

../../_images/fig_bm351.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr956.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos894.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo956.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all580.png — (a) Grüneisen parameters

../../_images/fig_gruneisen580.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 5x5x1 — q-mesh: 24x24x6, supercell: 5x5x1

../../_images/fig_kappa1130.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size588.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime578.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates577.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency578.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp578.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2847.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times1425.png — (a) Computation time