mp-1025377/CdAg2I4/anharm

Space group: I-42m (121)
Link: Materials Project
Download: mp-1025377.tar.gz

Equation of state

../../_images/fig_bm7818.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr17160.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21543.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo17159.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7510.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7510.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon, supercell 3x3x2 — q-mesh: 11x11x11, supercell: 3x3x2

../../_images/fig_kappa14170.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7600.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7443.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7442.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7443.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7442.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3458.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times27989.png — (a) Computation time