mp-8454/KF/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-8454.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1823.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1823.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1037.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1037.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 22x22x22, supercell: 4x4x4

../../_images/fig_kappa2008.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1049.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1029.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1028.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1029.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1029.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3175.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2009.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2790.png — (b) Computation time