mp-17841/Mg4Nb2O9/anharm

Space group: P-3c1 (165)
Link: Materials Project
Download: mp-17841.tar.gz

Harmonic properties

../../_images/fig_bandos_pr14038.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14038.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5954.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5954.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x5, supercell: 2x2x1

../../_images/fig_kappa11208.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6032.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5897.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5896.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5897.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5896.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213666.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11209.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times23493.png — (b) Computation time