mp-27562/Na2Pd3O4/anharm

Space group: Immm (71)
Link: Materials Project
Download: mp-27562.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12143.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12143.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5070.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5070.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x15, supercell: 4x2x1

../../_images/fig_kappa9543.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5130.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5020.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5019.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5020.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5019.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211844.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9544.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20577.png — (b) Computation time