mp-568386/Ag10Te4Br3/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-568386.tar.gz

Harmonic properties

../../_images/fig_bandos_pr7276.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo7276.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3063.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3063.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x6x5, supercell: 1x1x1

../../_images/fig_kappa5802.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3106.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3038.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3037.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3038.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3037.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc27042.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5803.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12917.png — (b) Computation time