mp-633099-2/Sb2Pb2O7/anharm

Space group: Ima2 (46)
Link: Materials Project
Download: mp-633099-2.tar.gz

Equation of state

../../_images/fig_bm2780.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5643.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8110.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo5643.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2356.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2356.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x2x2 — q-mesh: 10x10x10, supercell: 1x2x2

../../_images/fig_kappa4500.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2387.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2341.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2340.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2341.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2341.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25442.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times10201.png — (a) Computation time