mp-11151/NaPrTe2/anharm

Space group: Fd-3m (227)
Link: Materials Project
Download: mp-11151.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16778.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16777.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7325.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7325.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x8, supercell: 1x1x1

../../_images/fig_kappa13816.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7412.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7259.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7258.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7259.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7258.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216336.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13817.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27398.png — (b) Computation time