mp-27559/Na14Cd2O9/anharm

Space group: P-3 (147)
Link: Materials Project
Download: mp-27559.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12142.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12142.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5069.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5069.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x8, supercell: 2x2x1

../../_images/fig_kappa9541.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5129.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5019.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5018.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5019.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5018.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211843.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9542.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20576.png — (b) Computation time