mp-28650-2/CsBr2F/anharm

Space group: P4/mmm (123)
Link: Materials Project
Download: mp-28650-2.tar.gz

Equation of state

../../_images/fig_bm5654.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11576.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15582.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo11576.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4812.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4812.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon, supercell 4x4x3 — q-mesh: 16x16x9, supercell: 4x4x3

../../_images/fig_kappa9077.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4870.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4766.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4765.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4766.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4765.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3288.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times19712.png — (a) Computation time