mp-614456/He/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-614456.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6004.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6004.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2444.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2444.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 28x28x28, supercell: 3x3x3

../../_images/fig_kappa4655.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2475.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2427.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2426.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2427.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

Force constants

../../_images/fig_fc3207.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4656.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11002.png — (b) Computation time