mp-567809/AgI/anharm

Space group: P4/nmm (129)
Link: Materials Project
Download: mp-567809.tar.gz

Harmonic properties

../../_images/fig_bandos_pr7212.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo7212.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3029.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3029.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 16x16x11, supercell: 3x3x3

../../_images/fig_kappa5740.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3072.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3004.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3003.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3004.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3003.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3232.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5741.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12828.png — (b) Computation time