mp-1065405-3/CsAuC2/anharm

Space group: P4/mmm (123)
Link: Materials Project
Download: mp-1065405-3.tar.gz

Equation of state

../../_images/fig_bm7814.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr17115.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21516.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo17114.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7476.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7476.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 15x15x13, supercell: 3x3x3

../../_images/fig_kappa14103.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7565.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon, supercell 4x4x3 — q-mesh: 15x15x13, supercell: 4x4x3

../../_images/fig_kappa14104.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7566.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7409.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7408.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7409.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7408.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3454.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa14105.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27932.png — (b) Computation time