mp-11893-2/K2PdC4N4/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-11893-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16483.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16482.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7131.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7131.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 16x9x5, supercell: 3x2x1

../../_images/fig_kappa13443.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7216.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7065.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7064.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7065.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7064.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216058.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13444.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26987.png — (b) Computation time