mp-9200-2/K3AuO/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-9200-2.tar.gz

Equation of state

../../_images/fig_bm492.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1392.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1308.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1392.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all858.png — (a) Grüneisen parameters

../../_images/fig_gruneisen858.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon, supercell 4x4x4 — q-mesh: 13x13x13, supercell: 4x4x4

../../_images/fig_kappa1667.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size868.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime852.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates851.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency852.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp852.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3146.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times2094.png — (a) Computation time