mp-616572/Li2P2PdO7/anharm

Space group: Imma (74)
Link: Materials Project
Download: mp-616572.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6037.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6037.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2456.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2456.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x10, supercell: 1x1x2

../../_images/fig_kappa4678.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2487.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2439.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2438.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2439.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2438.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25828.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4679.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11055.png — (b) Computation time