mp-6160/Rb2PO3F/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-6160.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6285.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6285.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2563.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2563.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x11x6, supercell: 2x2x1

../../_images/fig_kappa4875.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2597.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2544.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2543.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2544.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2543.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26075.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4876.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11400.png — (b) Computation time