mp-997158/CoAuO2/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-997158.tar.gz

Harmonic properties

../../_images/fig_bandos_pr959.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo959.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all582.png — (a) Grüneisen parameters

../../_images/fig_gruneisen582.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 26x26x6, supercell: 4x4x1

../../_images/fig_kappa1132.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size590.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime580.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates579.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency580.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp580.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2850.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1133.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1430.png — (b) Computation time