mp-29898-2/Tl2Au4S3/anharm

Space group: Pmmn (59)
Link: Materials Project
Download: mp-29898-2.tar.gz

Equation of state

../../_images/fig_bm5431.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11032.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11032.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4531.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4531.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x6x15, supercell: 2x1x3

../../_images/fig_kappa8551.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4586.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4487.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4486.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4487.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4486.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210756.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8552.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times18843.png — (b) Computation time