mp-866302/BaNaP3H3N3O6/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-866302.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1596.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1596.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all951.png — (a) Grüneisen parameters

../../_images/fig_gruneisen951.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x9, supercell: 1x1x2

../../_images/fig_kappa1844.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size961.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime944.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates943.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency944.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp944.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21429.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1845.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2399.png — (b) Computation time