mp-1091375-2/PbS/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-1091375-2.tar.gz

Equation of state

../../_images/fig_bm7742.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16644.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21009.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo16643.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7229.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7229.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x4x3 — q-mesh: 8x17x12, supercell: 2x4x3

../../_images/fig_kappa13631.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7315.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7163.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7162.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7163.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7162.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216216.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times27207.png — (a) Computation time