mp-707441-2/SnH12PtN4Cl6/anharm

Space group: Cmce (64)
Link: Materials Project
Download: mp-707441-2.tar.gz

Equation of state

../../_images/fig_bm2148.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4256.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4256.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1841.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1841.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x6, supercell: 1x1x1

../../_images/fig_kappa3529.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1869.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1831.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1830.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1831.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1831.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24069.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3530.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times7546.png — (b) Computation time