mp-8203/ZrP2S6/anharm

Space group: P4_2/m (84)
Link: Materials Project
Download: mp-8203.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2079.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2079.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1189.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1189.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x7, supercell: 2x2x2

../../_images/fig_kappa2292.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1203.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1179.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1178.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1179.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1179.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21900.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2293.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times3197.png — (b) Computation time