mp-23104-2/Pb2ClOF/anharm

Space group: Cmme (67)
Link: Materials Project
Download: mp-23104-2.tar.gz

Equation of state

../../_images/fig_bm6437.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12885.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17278.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo12885.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5347.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5347.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 3x1x3 — q-mesh: 11x11x13, supercell: 3x1x3

../../_images/fig_kappa10048.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5412.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5296.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5295.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5296.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5295.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212581.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times21823.png — (a) Computation time